Cartesian Coordinate of the Specious

Supporting Information

Table 1(S) Absolute values of Gibbs free energy , entropy and enthalpy for the all intermediates of the all boronic esters and their levels, relative Gibbs free energy for the levels, relative Gibbs free energy of activation for transition state and imaginary frequencies of them in gas phase.
Boronic esters / Specious and levels / G (a.u) / H (a.u) / S (cal.mol-1K-1) / ∆Grel (kcal.mol-1) / ∆G≠rel (kcal.mol-1) / ν (icm-1)
Quinolone / -476.778695 / -476.738152 / 85.33
1 / Boron ester / -1034.518603 / -1034.460373 / 122.556
Level 0 / -1511.297298 / -1511.198525 / 207.886 / 0.00
Level 1 / -1511.31037 / -1511.231956 / 165.037 / -8.20
Level 2 / -1511.315843 / -1511.239371 / 160.949 / -11.64
Level P / -1511.419323 / -1511.339075 / 168.897 / -76.57
Level TS1 / 21.80437 / 7.33924 / -48.516 / 21.80 / 428.84
Level TS2 / 20.7507975 / 10.1962475 / -35.402 / 20.75 / 311.16
2 / Boron ester / -752.142155 / -752.08656 / 117.009
Level 0 / -1228.92085 / -1228.824712 / 202.339 / 0.00
Level 1 / -1228.925053 / -1228.850431 / 157.055 / -2.64
Level 2 / -1228.939129 / -1228.863616 / 158.929 / -11.474
Level P / -1229.038167 / -1228.960935 / 162.549 / -73.62
Level TS1 / -1228.880886 / -1228.807223 / 155.036 / 25.08 / 454.35
Level TS2 / -1228.88281 / -1228.803994 / 165.881 / 23.87 / 678.47
3 / Boron ester / -637.699337 / -637.649727 / 104.413
Level 0 / -1114.478032 / -1114.387879 / 189.743 / 0.00
Level 1 / -1114.481863 / -1114.413424 / 144.041 / -2.40
Level 2 / -1114.498023 / -1114.427397 / 148.644 / -12.54
Level P / -1114.593694 / -1114.523357 / 148.036 / -72.58
Level TS1 / -1114.436753 / -1114.37 / 140.494 / 25.90 / 452.99
Level TS2 / -1114.438656 / -1114.366517 / 151.829 / 24.71 / 698.48
4 / Boron ester / -676.970909 / -676.916134 / 115.284
Level 0 / -1153.749604 / -1153.654286 / 200.614 / 0.00
Level 1 / -1153.753334 / -1153.679734 / 154.905 / -2.34
Level 2 / -1153.76888 / -1153.693849 / 157.916 / -12.10
Level P / -1153.864346 / -1153.789578 / 157.363 / -72.00
Level TS1 / -1153.707649 / -1153.636258 / 150.255 / 26.33 / 454.76
Level TS2 / -1153.708365 / -1153.632742 / 159.162 / 25.88 / 706.61
5 / Boron ester / -1833.062584 / -1832.988547 / 155.825
Level 0 / -2309.841279 / -2309.726699 / 241.155 / 0.00
Level 1 / -2309.85647 / -2309.764171 / 194.258 / -9.53
Level 2 / -2309.86235 / -2309.76908 / 196.304 / -13.22
Level P / -2309.963863 / -2309.867791 / 202.2 / -76.92
Level TS1 / -2309.807361 / -2309.717587 / 188.945 / 21.28 / 362.81
Level TS2 / -2309.800485 / -2309.706028 / 198.803 / 25.60 / 637.55
6 / Boron ester / -642.425888 / -642.369429 / 118.829
Level 0 / -1119.204583 / -1119.107581 / 204.159 / 0.00
Level 1 / -1119.198621 / -1119.122702 / 159.784 / 3.74
Level 2 / -1119.226664 / -1119.149587 / 162.222 / -13.86
Level P / -1119.317895 / -1119.239803 / 164.359 / -71.10
Level TS1 / -1119.157147 / -1119.084948 / 151.956 / 29.77 / 467.83
Level TS2 / -1119.154288 / -1119.077849 / 160.88 / 31.56 / 650.57
7 / Boron ester / -736.907798 / -736.856171 / 108.656
Level 0 / -1213.686493 / -1213.594323 / 193.986 / 0.00
Level 1 / -1213.693895 / -1213.622844 / 149.538 / -4.64
Level 2 / -1213.708886 / -1213.638468 / 148.206 / -14.05
Level P / -1213.80395 / -1213.729775 / 156.115 / -73.70
Level TS1 / -1213.647391 / -1213.578431 / 145.138 / 24.54 / 446.41
Level TS2 / -1213.636127 / -1213.563579 / 152.689 / 31.60 / 577.55
8 / Boron ester / -676.97152 / -676.917451 / 113.798
Level 0 / -1153.750215 / -1153.655603 / 199.128 / 0.00
Level 1 / -1153.75433 / -1153.680424 / 155.548 / -2.58
Level 2 / -1153.772494 / -1153.7005 / 151.524 / -13.98
Level P / -1153.865795 / -1153.787391 / 165.016 / -72.53
Level TS1 / -1153.709606 / -1153.638651 / 149.337 / 25.48 / 432.37
Level TS2 / -1153.697653 / -1153.621699 / 159.859 / 32.98 / 735.58
9 / Boron ester / -1097.281729 / -1097.228906 / 111.176
Level 0 / -1574.060424 / -1573.967058 / 196.506 / 0.00
Level 1 / -1574.067065 / -1573.994226 / 153.304 / -4.17
Level 2 / -1574.082957 / -1574.010579 / 152.333 / -14.14
Level P / -1574.176684 / -1574.099426 / 162.602 / -72.95
Level TS1 / -1574.019422 / -1573.949288 / 147.609 / 25.73 / 445.64
Level TS2 / -1574.020316 / -1573.943889 / 160.855 / 25.17 / 557.15
10 / Boron ester / -752.144291 / -752.087905 / 118.673
Level 0 / -1228.922986 / -1228.826057 / 204.003 / 0.00
Level 1 / -1228.927837 / -1228.852283 / 159.016 / -3.04
Level 2 / -1228.945965 / -1228.869784 / 160.337 / -14.42
Level P / -1229.045227 / -1228.970543 / 157.185 / -76.71
Level TS1 / -1228.888878 / -1228.816625 / 152.069 / 21.40 / 407.49
Level TS2 / -1228.885133 / -1228.807473 / 163.451 / 23.75 / 366.29
11 / Boron ester / -836.123851 / -836.070084 / 113.163
Level 0 / -1312.902546 / -1312.808236 / 198.493 / 0.00
Level 1 / -1312.908635 / -1312.835579 / 153.758 / -3.82
Level 2 / -1312.91901 / -1312.844206 / 157.438 / -10.33
Level P / -1313.016393 / -1312.942235 / 156.079 / -71.44
Level TS1 / -1312.861876 / -1312.790984 / 149.206 / 25.52 / 441.21
Level TS2 / -1312.858608 / -1312.785433 / 154.009 / 27.57 / 410.96
12 / Boron ester / -736.915756 / -736.864186 / 108.539
Level 0 / -1213.694451 / -1213.602338 / 193.869 / 0.00
Level 1 / -1213.69968 / -1213.62822 / 150.4 / -3.28
Level 2 / -1213.71318 / -1213.641022 / 151.869 / -11.75
Level P / -1213.808911 / -1213.736701 / 151.98 / -71.82
Level TS1 / -1213.653925 / -1213.585175 / 144.697 / 25.43 / 433.97
Level TS2 / -1213.653886 / -1213.578431 / 158.808 / 25.45 / 428.00
Table 2(S) Absolute values of Gibbs free energy , entropy and enthalpy for the all intermediates of the all boronic esters and their levels, relative Gibbs free energy for the levels, relative Gibbs free energy of activation for transition state and imaginary frequencies of them in DMSO.
Boronic esters / Specious and levels / G (a.u) / H (a.u) / S (cal.mol-1K-1) / ∆Grel (kcal.mol-1) / ∆G≠rel (kcal.mol-1) / ν (icm-1)
Quinolone / -476.78826 / -476.747642 / 85.489
1 / Boron ester / -1034.523982 / -1034.465315 / 123.474
Level 0 / -1511.312242 / -1511.212957 / 208.963 / 0.00
Level 1 / -1511.330505 / -1511.250384 / 168.628 / -11.46
Level 2 / -1511.325838 / -1511.2488 / 162.139 / -8.53
Level P / -1511.430865 / -1511.349905 / 170.393 / -74.44
Level TS1 / -1511.276125 / -1511.199978 / 160.265 / 22.66 / 477.60
Level TS2 / -1511.281238 / -1511.205028 / 160.399 / 19.45 / 240.98
2 / Boron ester / -752.151385 / -752.09454 / 119.641
Level 0 / -1228.939645 / -1228.842182 / 205.13 / 0.00
Level 1 / -1228.943081 / -1228.870697 / 152.345 / -2.16
Level 2 / -1228.953966 / -1228.87711 / 161.757 / -8.99
Level P / -1229.052029 / -1228.973606 / 165.054 / -70.52
Level TS1 / -1228.894566 / -1228.823017 / 150.588 / 28.29 / 500.55
Level TS2 / -1228.904344 / -1228.826624 / 163.574 / 22.15 / 552.65
3 / Boron ester / -637.705327 / -637.655248 / 105.4
Level 0 / -1114.493587 / -1114.40289 / 190.889 / 0.00
Level 1 / -1114.501715 / -1114.432771 / 145.104 / -5.10
Level 2 / -1114.507157 / -1114.439125 / 143.186 / -8.51
Level P / -1114.606436 / -1114.535671 / 148.937 / -70.81
Level TS1 / -1114.451619 / -1114.384359 / 141.561 / 26.33 / 499.79
Level TS2 / -1114.458579 / -1114.388274 / 147.97 / 21.967 / 571.43
4 / Boron ester / -676.976807 / -676.921708 / 115.967
Level 0 / -1153.765067 / -1153.66935 / 201.456 / 0.00
Level 1 / -1153.772888 / -1153.699038 / 155.431 / -4.91
Level 2 / -1153.77806 / -1153.705596 / 152.514 / -8.15
Level P / -1153.877042 / -1153.802035 / 157.865 / -70.26
Level TS1 / -1153.722567 / -1153.650665 / 151.331 / 26.67 / 501.23
Level TS2 / -1153.728783 / -1153.654467 / 156.412 / 22.77 / 583.63
5 / Boron ester / -1833.06775 / -1832.992449 / 158.484
Level 0 / -2309.85601 / -2309.740091 / 243.973 / 0.00
Level 1 / -2309.874802 / -2309.781967 / 195.387 / -11.79
Level 2 / -2309.871208 / -2309.777313 / 197.62 / -9.54
Level P / -2309.975885 / -2309.877848 / 206.335 / -75.22
Level TS1 / -2309.820372 / -2309.730289 / 189.596 / 22.36 / 398.36
Level TS2 / -2309.811732 / -2309.716214 / 201.034 / 27.78 / 649.13
6 / Boron ester / -642.433274 / -642.375747 / 121.078
Level 0 / -1119.221534 / -1119.123389 / 206.567 / 0.00
Level 1 / -1119.19862 / -1119.122702 / 159.784 / 14.38
Level 2 / -1119.23692 / -1119.16298 / 155.621 / -9.65
Level P / -1119.329973 / -1119.254669 / 158.491 / -68.04
Level TS1 / -1119.170073 / -1119.097491 / 152.761 / 32.29 / 506.59
Level TS2 / -1119.166329 / -1119.091407 / 157.686 / 34.64 / 654.26
7 / Boron ester / -736.913796 / -736.861676 / 109.696
Level 0 / -1213.702056 / -1213.609318 / 195.185 / 0.00
Level 1 / -1213.713135 / -1213.641558 / 150.646 / -6.95
Level 2 / -1213.719373 / -1213.648416 / 149.341 / -10.87
Level P / -1213.815862 / -1213.740452 / 158.713 / -71.41
Level TS1 / -1213.661923 / -1213.59248 / 146.156 / 25.18 / 493.45
Level TS2 / -1213.646742 / -1213.575909 / 149.079 / 34.71 / 586.98
8 / Boron ester / -676.977644 / -676.923143 / 114.707
Level 0 / -1153.765904 / -1153.670785 / 200.196 / 0.00
Level 1 / -1153.774479 / -1153.699587 / 157.625 / -5.38
Level 2 / -1153.78284 / -1153.71041 / 152.442 / -10.63
Level P / -1153.87739 / -1153.801496 / 159.733 / -69.96
Level TS1 / -1153.724978 / -1153.65357 / 150.291 / 25.68 / 479.43
Level TS2 / -1153.710098 / -1153.635107 / 157.832 / 35.02 / 735.23
9 / Boron ester / -1097.287643 / -1097.234395 / 112.071
Level 0 / -1574.075903 / -1573.982037 / 197.56 / 0.00
Level 1 / -1574.083955 / -1574.014038 / 147.152 / -5.05
Level 2 / -1574.093885 / -1574.021081 / 153.228 / -11.28
Level P / -1574.183506 / -1574.113326 / 147.706 / -67.52
Level TS1 / -1574.033831 / -1573.963136 / 148.789 / 26.40 / 494.34
Level TS2 / -1574.033831 / -1573.963136 / 148.789 / 26.40 / 465.99
10 / Boron ester / -752.152354 / -752.094943 / 120.833
Level 0 / -1228.940614 / -1228.842585 / 206.322 / 0.00
Level 1 / -1228.949374 / -1228.872562 / 161.663 / -5.50
Level 2 / -1228.956719 / -1228.883216 / 154.699 / -10.11
Level P / -1229.058559 / -1228.983472 / 158.035 / -74.01
Level TS1 / -1228.906818 / -1228.833809 / 153.661 / 21.21 / 458.59
Level TS2 / -1228.907969 / -1228.830601 / 162.835 / 20.48 / 328.01
11 / Boron ester / -836.129675 / -836.075385 / 114.264
Level 0 / -1312.917935 / -1312.823027 / 199.753 / 0.00
Level 1 / -1312.927848 / -1312.854405 / 154.573 / -6.22
Level 2 / -1312.927443 / -1312.855705 / 150.984 / -5.97
Level P / -1313.029915 / -1312.955156 / 157.344 / -70.27
Level TS1 / -1312.875987 / -1312.804602 / 150.242 / 26.32 / 487.91
Level TS2 / -1312.878535 / -1312.80653 / 151.546 / 24.72 / 351.32
12 / Boron ester / -736.921504 / -736.869512 / 109.426
Level 0 / -1213.709764 / -1213.617154 / 194.915 / 0.00
Level 1 / -1213.716641 / -1213.648022 / 144.421 / -4.31
Level 2 / -1213.724855 / -1213.651792 / 153.775 / -9.47
Level P / -1213.82224 / -1213.749518 / 153.057 / -70.58
Level TS1 / -1213.668477 / -1213.599269 / 145.661 / 25.91 / 482.09
Level TS2 / -1213.671057 / -1213.601094 / 147.25 / 24.29 / 361.99

Cartesian coordinate of the specious

1

0 1

C -3.20326800 -0.69638500 0.00000800

C -2.01117700 -1.41859600 0.00001800

C -0.83299100 -0.69612300 0.00001100

C -0.83299100 0.69612300 -0.00000700

C -2.01117700 1.41859600 -0.00001800

C -3.20326800 0.69638500 -0.00000900

O 0.45426500 -1.14588100 0.00001600

O 0.45426500 1.14588000 -0.00001300

B 1.24728900 0.00000000 0.00000800

C 2.78528100 0.00000000 0.00000300

C 3.49671900 -1.20757700 0.00000800

C 4.88704300 -1.20892900 0.00000500

C 5.58061900 0.00000000 -0.00000300

C 4.88704300 1.20893000 -0.00000800

C 3.49671900 1.20757700 -0.00000500

H 2.95199400 -2.14811700 0.00001400

H 5.43164600 -2.14797100 0.00000900

H 5.43164600 2.14797100 -0.00001300

H 2.95199400 2.14811700 -0.00000900

H 6.66667300 0.00000000 -0.00000500

F -2.03312600 -2.74712200 0.00003500

F -4.36520500 -1.34491500 0.00001400

F -4.36520500 1.34491600 -0.00002000

F -2.03312600 2.74712200 -0.00003600

In 1

0 1

C 0.97240900 3.30795000 -0.53519100

C 0.37608500 2.12002300 -0.87522700

C -1.01968000 1.99983900 -0.72290600

C -1.81047600 3.08720800 -0.27923600

C -1.15295500 4.29918300 0.05370500

C 0.20822500 4.40273500 -0.06307100

H 2.04879600 3.40786300 -0.62987300

H 0.94194300 1.27621500 -1.24790300

C -3.21268900 2.92210000 -0.18636400

H -1.75116300 5.13609200 0.40126700

H 0.70825600 5.32873100 0.20010300

C -3.78799600 1.72597800 -0.53099600

C -2.97191800 0.66516800 -0.95140600

H -3.82121600 3.75502200 0.15347600

H -4.85732600 1.56469100 -0.47738600

H -3.33937000 -0.31762800 -1.22065500

N -1.65626100 0.81273900 -1.02572700

O -0.90521900 -0.23190100 -1.40067400

C 3.97416900 -1.04522600 -0.16096100

C 2.92118000 -1.78802200 -0.70276300

C 1.63183400 -1.48832200 -0.30611700

C 1.39125100 -0.47003300 0.62913000

C 2.42912000 0.27912300 1.14646300

C 3.73305200 -0.02586800 0.74733900

O 0.47444000 -2.05317900 -0.70524600

O 0.06728800 -0.34058800 0.85981800

B -0.56925800 -1.20305000 -0.14961000

C -1.92631200 -1.88697500 0.30977600

C -2.55595900 -2.83468500 -0.50943200

C -3.80434700 -3.35546800 -0.18120700

C -4.45158800 -2.93242100 0.98050300

C -3.83822300 -1.99989400 1.81241800

C -2.58558200 -1.48596300 1.47685200

H -2.05648900 -3.16146300 -1.41933600

H -4.27443800 -4.09271500 -0.82621000

H -4.33411700 -1.67603500 2.72346400

H -2.10427600 -0.75927700 2.12798100

H -5.42672300 -3.33601700 1.23813300

F 3.18588200 -2.74752800 -1.59098900

F 5.22885100 -1.31038400 -0.53525000

F 4.75582000 0.68496300 1.23330400

F 2.21795500 1.28710200 2.00027200

In 2

0 1

C -3.23296000 -3.05477400 -0.29837700

C -2.58156200 -1.98836300 -0.91155500

C -2.96643700 -0.68042100 -0.61392700

C -4.03297400 -0.44798000 0.28149800

C -4.66839400 -1.53566200 0.87644100

C -4.27330000 -2.84033600 0.60083000

H -2.92072700 -4.06698000 -0.53639900

H -1.79601900 -2.17479500 -1.63392400

C -4.43727000 0.93335800 0.52870800

H -5.48846200 -1.34389000 1.56407500

H -4.77517800 -3.67723000 1.07380400

C -3.72820100 1.96835700 0.06952200

C -2.43683300 1.78470600 -0.68329400

H -5.34395000 1.10064400 1.10497500

H -4.02028900 2.99299300 0.27702300

H -2.41013500 2.46079600 -1.54737100

N -2.42872600 0.43163400 -1.25659200

O -1.29383600 0.21251800 -2.04711000

C 3.52474100 -0.95132600 1.03764000

C 2.13428400 -0.97183500 1.14451800

C 1.40887400 -0.65979900 0.01304700

C 2.03274200 -0.31483900 -1.18400900

C 3.40877100 -0.29116400 -1.29618100

C 4.14977300 -0.62094400 -0.16054600

O 0.05680400 -0.57167500 -0.13688000

O 1.08725000 0.01403600 -2.11353200

B -0.11840500 -0.09188100 -1.42747600

C -1.20451900 2.07372600 0.16970300

C -0.06834700 2.61590900 -0.43657900

C 1.12453500 2.74020800 0.27437000

C 1.18272700 2.33115600 1.60437700

C 0.04798500 1.80364700 2.21966800

C -1.14032800 1.67757300 1.50695700

H -0.11423600 2.92502400 -1.47929400

H 2.00402700 3.15385400 -0.21017500

H 0.09447400 1.47818400 3.25435800

H -2.01871300 1.24515700 1.97815100

H 2.11160300 2.41933600 2.16036300

F 1.55480300 -1.25859300 2.30555700

F 4.27043200 -1.24764300 2.10043800

F 5.48006100 -0.61307100 -0.21985500

F 4.02904900 0.03693800 -2.42488800

P

0 1

C 5.56062200 2.19183800 -0.73704500

C 4.32426900 1.85166400 -0.25050000

C 3.98137900 0.48625400 -0.08338900

C 4.92137100 -0.51813300 -0.43094100

C 6.19152700 -0.13512300 -0.92884700

C 6.50442100 1.19194900 -1.07778100

H 5.82200900 3.23763100 -0.86402000

H 3.58681300 2.60386700 0.01461600

C 4.52600600 -1.86839400 -0.25747800

H 6.90796500 -0.90968200 -1.18941100

H 7.47767600 1.48328500 -1.45935700

C 3.28103300 -2.15456400 0.22953900

C 2.40149900 -1.08553100 0.55939600

H 5.22433000 -2.66342700 -0.50699200

H 2.95756600 -3.17675300 0.39366300

H 1.52348900 1.46559900 0.48508100

N 2.74544100 0.17882800 0.40328400

O 0.79137800 2.13154800 0.60196000

C -4.67545300 0.44533200 -0.47613600

C -3.93421900 1.45113700 0.14576100

C -2.55936300 1.40083000 0.02529800

C -1.93357700 0.38172300 -0.69413000

C -2.66088500 -0.62282500 -1.29903000

C -4.05000900 -0.57666600 -1.18147700

O -1.62034100 2.21860200 0.57144400

O -0.58693200 0.53994800 -0.62760500

B -0.38705200 1.65914600 0.20262700

C 1.04153900 -1.35210400 1.08828100

C 0.23796000 -2.34089000 0.51573800

C -1.07923100 -2.50257600 0.93388700

C -1.60079500 -1.68093800 1.93071600

C -0.79659900 -0.70646300 2.52071300

C 0.52187400 -0.54693900 2.10633600

H 0.62567800 -2.94870100 -0.29740600

H -1.70700400 -3.25016300 0.45869800

H -1.19709400 -0.06738300 3.30175100

H 1.14909300 0.22013500 2.55065000

H -2.63493900 -1.79424600 2.24270900

F -4.55779900 2.40378300 0.83440800

F -6.00549200 0.45760100 -0.38461300

F -4.79166800 -1.52899800 -1.74834300

F -2.07964800 -1.63527000 -1.94211700

TS 1

0 1

C -4.82144900 -2.55195600 0.49098900

C -3.56604100 -2.21332700 0.01625700

C -3.36633400 -0.93091400 -0.50956100

C -4.41408100 0.01212700 -0.54233100

C -5.67633400 -0.37098900 -0.06470200

C -5.88435100 -1.63877300 0.44682000

H -4.98103000 -3.54423200 0.90095700

H -2.73714000 -2.90970400 0.04021400

C -4.12807200 1.34035900 -1.03333800

H -6.48620900 0.35309000 -0.09573700

H -6.86330900 -1.92562900 0.81509200

C -2.87944500 1.69481700 -1.39144600

C -1.77853900 0.74138000 -1.28211900

H -4.94632300 2.05188600 -1.10395400

H -2.63978600 2.69416500 -1.73602000

H -0.97587700 0.84348500 -2.01129200

N -2.14467500 -0.56771900 -1.05420100

O -1.07058700 -1.32326900 -0.68182700

C 4.51072200 -0.75937100 0.58760200

C 3.27851000 -1.09109000 1.15516600

C 2.13476300 -0.83222600 0.42500400

C 2.21175800 -0.26070500 -0.85093000

C 3.42851600 0.07595000 -1.40991700

C 4.58561700 -0.18477700 -0.67349700

O 0.84657600 -1.05978700 0.76081300

O 0.97491200 -0.11844100 -1.37554100

B 0.05771700 -0.47241000 -0.29125800

C -0.70422500 1.05695000 0.23828600

C 0.07287400 2.22061600 0.04745500

C 0.11753800 3.23064000 0.99880200

C -0.61869200 3.10056700 2.17498400

C -1.39441600 1.95843200 2.40116700

C -1.44203000 0.95911200 1.44613700

H 0.64742200 2.31388200 -0.87278100

H 0.72516200 4.11451500 0.83101600

H -1.95277000 1.85835400 3.32678200

H -2.03858300 0.06673300 1.62855700

H -0.58525900 3.88693200 2.92347500

F 3.23926000 -1.63961500 2.36956500

F 5.63365300 -0.99243000 1.27043400

F 5.77799500 0.12937000 -1.18479500

F 3.52163600 0.63641300 -2.61777500

TS 2

0 1

C -0.76195200 3.61795800 -0.97446000

C -0.95304100 2.26221900 -0.97071400

C -1.95776200 1.68793900 -0.13110400

C -2.76455700 2.53253200 0.70954100

C -2.54345100 3.91622600 0.67363300

C -1.56424500 4.44080800 -0.14949500

H 0.00603000 4.06460600 -1.59601200

H -0.34034100 1.58046800 -1.54917900

C -3.77150800 1.92902900 1.53036300

H -3.14573200 4.56824900 1.29889700

H -1.40321600 5.51501400 -0.16119500

C -3.95807600 0.59387100 1.46312600

C -3.10300900 -0.25289000 0.61191000

H -4.36805400 2.55873200 2.18341700

H -4.69458200 0.09115200 2.08373000

H -2.38320100 -0.71714500 1.35662000

N -2.11829800 0.36971700 -0.20106200

O -0.60116500 -0.37258600 1.31550200

C 4.79923900 0.06266300 -0.85267600

C 3.49361100 0.52588300 -1.02257900

C 2.52034600 0.05535000 -0.16489100

C 2.82608800 -0.85993800 0.84792300

C 4.11762700 -1.31928200 1.01910400

C 5.10486500 -0.84484700 0.15204100

O 1.20394700 0.35513700 -0.13023800

O 1.71362100 -1.16215000 1.55035600

B 0.64198200 -0.40593900 0.96733800

C -3.75360100 -1.42371200 -0.10704700

C -2.93880300 -2.47993600 -0.51644000

C -3.49526500 -3.56554200 -1.18088900

C -4.86625000 -3.60214700 -1.43578400

C -5.67640800 -2.54702800 -1.03061000

C -5.12052000 -1.45336500 -0.36848200

H -1.87377400 -2.43182100 -0.30328000

H -2.86104100 -4.38865600 -1.49449700

H -6.74249200 -2.56740700 -1.23453300

H -5.75216600 -0.62161500 -0.06771100

H -5.30110600 -4.45314400 -1.95069700

F 3.21824400 1.40316100 -1.99367000

F 5.76693800 0.50042400 -1.66303900

F 6.36414300 -1.26694500 0.29348500

F 4.44474800 -2.18938700 1.97493400

2

0 1

C 3.43540200 -1.81697900 -0.00005000

C 2.13789600 -2.32313800 -0.00003800

C 1.12430200 -1.37874000 -0.00003700

C 1.37288900 -0.01539000 -0.00003600

C 2.66705800 0.49579600 -0.00002400

C 3.70517200 -0.44314200 -0.00004000

H 4.27312600 -2.50654900 -0.00004500

H 1.92448500 -3.38492200 -0.00003200

O -0.23385800 -1.57730100 -0.00000400

O 0.18735900 0.67229500 -0.00001300

B -0.79549900 -0.30627000 -0.00008500

C -2.31120200 -0.01299600 0.00008700

C -3.24742000 -1.05509500 0.00013900

C -4.61175000 -0.78375500 0.00009700

C -5.05587200 0.53723300 -0.00003000

C -4.13717600 1.58505800 -0.00013200

C -2.77397100 1.30948200 -0.00007100

H -2.89825200 -2.08446100 0.00018300

H -5.32923700 -1.59875600 0.00040700

H -4.48531000 2.61349200 -0.00002600

H -2.05446500 2.12424700 -0.00018900

H -6.12090100 0.75046200 -0.00022000

H 4.73612800 -0.11011800 -0.00004200

O 2.80221400 1.84156400 0.00000000

C 4.11724700 2.35480600 0.00013600

H 4.66733700 2.03855400 -0.89429100

H 4.01618800 3.43975600 0.00026300

H 4.66723300 2.03833600 0.89454900

In 1

0 1

C -3.84940900 0.73512200 -1.46474700

C -2.52094400 0.40160000 -1.39443100

C -2.16951800 -0.84937900 -0.84839900

C -3.15297300 -1.77326300 -0.42198500

C -4.51551500 -1.39235400 -0.52678400

C -4.85365800 -0.16239000 -1.02668100

H -4.13337700 1.70555200 -1.85809500

H -1.73580200 1.07470200 -1.71012500

C -2.73900600 -3.02077800 0.10257400

H -5.27717800 -2.09237200 -0.19632300

H -5.89678100 0.12884400 -1.09247300

C -1.40322000 -3.31668600 0.19335700

C -0.45453000 -2.36673800 -0.21491400

H -3.49082900 -3.73326000 0.42932200

H -1.05082000 -4.26283100 0.58484000

H 0.61785400 -2.50843800 -0.16179900

N -0.83924700 -1.19458600 -0.70306500

O 0.09108300 -0.30237400 -1.03821500

C 4.99308800 -0.91745300 0.03506500

C 4.19149000 0.14362800 -0.42236300

C 2.87494900 0.18847600 0.02418300

C 2.39926300 -0.79435900 0.90574300

C 3.17904700 -1.84147800 1.35864200

C 4.50191300 -1.88432900 0.89918300

H 6.01808300 -0.94848400 -0.31875000

H 2.77871700 -2.57528600 2.04959100

H 5.15797000 -2.68432900 1.22737500

O 1.88473400 1.08954400 -0.25574300

O 1.09446800 -0.55173600 1.21178900

B 0.69019200 0.50313600 0.29527900

C -0.48353900 1.44617800 0.79403400

C -0.70252700 2.70514900 0.22061900

C -1.82758100 3.45969500 0.54312600

C -2.76055800 2.96454200 1.45428700

C -2.54832600 1.72645100 2.05624100

C -1.41653200 0.98193300 1.72959400

H 0.01939300 3.08942600 -0.49740800

H -1.97922400 4.43497800 0.08819100

H -3.64072700 3.54962200 1.70584100

H -3.26287600 1.34482100 2.78055500

H -1.25106100 0.01527300 2.20319900

O 4.79050400 1.02017200 -1.27134100

C 4.07927000 2.19351200 -1.62696600

H 4.77352800 2.78838000 -2.22242700

H 3.18904500 1.95726700 -2.21584100

H 3.77441400 2.75523100 -0.73879800

In 2

0 1

C 3.14759300 -2.62317200 -2.12115800

C 2.12982100 -1.84300400 -1.57492700

C 2.26572400 -1.34857300 -0.28058500

C 3.43000600 -1.62279800 0.46553800

C 4.42809400 -2.41126800 -0.10154600

C 4.29508100 -2.91690400 -1.39183700

H 3.03428300 -3.00439700 -3.13143900

H 1.23834200 -1.61583100 -2.14490900

C 3.55168200 -1.02069400 1.79272900

H 5.32181100 -2.62118400 0.48091100

H 5.07963300 -3.52987600 -1.82272800

C 2.71294200 -0.05927900 2.18843500

C 1.60971900 0.44383100 1.29017000

H 4.36776100 -1.34733100 2.43228600

H 2.82890700 0.43783400 3.14622800

H 0.71336800 0.63191300 1.89321100

N 1.23347100 -0.66203600 0.38753500

O 0.26188700 -0.21999800 -0.53814900

C -5.03169700 -0.74149800 1.84985600

C -3.68420600 -0.86892300 2.18223000

C -2.78682400 -0.61688400 1.15912000

C -3.18830500 -0.26107200 -0.11940800

C -4.53120600 -0.13553300 -0.45737900

C -5.45546400 -0.38457800 0.56571300

H -5.78404900 -0.92480800 2.60985200

H -3.35026900 -1.14918200 3.17354500

H -6.51718100 -0.30273800 0.36653200

O -1.41142000 -0.66722900 1.19563100

O -2.09039500 -0.07810500 -0.92472400

B -1.01691600 -0.33738900 -0.09213300

C 1.96983800 1.73225100 0.56291900

C 1.01756500 2.74425200 0.44267600

C 1.30734400 3.91446900 -0.25314300

C 2.55836000 4.07807700 -0.84135500

C 3.51444300 3.07089300 -0.72821600

C 3.22427300 1.90526600 -0.02641100

H 0.03891000 2.61232600 0.90052900

H 0.55728100 4.69478300 -0.33849400

H 2.78921600 4.98852500 -1.38601100

H 4.49172800 3.19605500 -1.18457100

H 3.97471200 1.12570900 0.07019700

O -4.82240800 0.21100100 -1.73167300

C -6.18887500 0.31764100 -2.06995200

H -6.68643300 1.09348400 -1.47567700

H -6.21661800 0.59328900 -3.12372500

H -6.70789200 -0.63773100 -1.92732000

P

0 1

C 5.11077000 -2.39638700 0.38379700

C 3.86032700 -1.95422400 0.03453700

C 3.59706700 -0.56321700 -0.04596300

C 4.63491300 0.36041400 0.24335100

C 5.91726100 -0.12649300 0.59842900

C 6.15007800 -1.47647600 0.66713400

H 5.30981900 -3.46163900 0.44537700

H 3.04997700 -2.64358000 -0.18423400

C 4.31951700 1.74011200 0.15978000

H 6.70742900 0.58754700 0.81535900

H 7.13266500 -1.84651200 0.94173900

C 3.05482900 2.12659600 -0.18559600

C 2.07330400 1.13235900 -0.46159600

H 5.09288400 2.47651800 0.36395600

H 2.78870100 3.17393600 -0.27881600

H 1.00042600 -1.39990400 -0.42170000

N 2.34265200 -0.15730000 -0.39274900

O 0.19436800 -1.96214800 -0.54409500

C -4.02570900 1.06513100 2.11007500

C -2.63974000 0.87639700 2.11515400

C -2.15648700 -0.07753400 1.24434900

C -2.97550900 -0.83650000 0.40402300

C -4.35356800 -0.64542800 0.39711100

C -4.85700400 0.32918100 1.27517600

H -4.46629600 1.80269200 2.77325500

H -1.97107300 1.44853400 2.74710700

H -5.93079300 0.48202900 1.27732600

O -0.85131900 -0.42698800 1.03233600

O -2.19261500 -1.68405800 -0.34806100

B -0.87817200 -1.39153700 0.02040700

C 0.68834200 1.51704900 -0.82819900

C 0.03143400 2.53987600 -0.13860200

C -1.30712900 2.81470400 -0.39864600

C -1.99975300 2.07335000 -1.35248500

C -1.34138000 1.07194900 -2.06392400

C -0.00035500 0.80016400 -1.81088000

H 0.55505600 3.08561600 0.64205400

H -1.82079600 3.58600900 0.16658900

H -3.05309900 2.26606800 -1.53119300

H -1.87533000 0.49363900 -2.81197000

H 0.51041500 0.00760800 -2.34867600

O -5.26313900 -1.29677300 -0.36799800

C -4.79247600 -2.27830500 -1.27713500

H -4.26841100 -3.08440100 -0.75618600

H -5.68205200 -2.67134700 -1.77024000

H -4.11798800 -1.84060300 -2.01933300

TS 1

0 1

C 4.26371500 -2.54037800 0.46124800

C 3.06217300 -2.15962600 -0.10914600

C 2.90688900 -0.83418700 -0.53641400

C 3.94540100 0.10681300 -0.37654100

C 5.15484200 -0.31974300 0.19421600

C 5.31857600 -1.62769500 0.60973900

H 4.38883000 -3.56550100 0.79562100

H 2.24095300 -2.85426400 -0.23347000

C 3.70043500 1.47307200 -0.77129700

H 5.95675700 0.40384100 0.31351300

H 6.25593800 -1.94775000 1.05183100

C 2.49300800 1.85672900 -1.23108600

C 1.40191400 0.89753400 -1.32774900

H 4.51312000 2.18923000 -0.68579900

H 2.28045200 2.88295400 -1.50738300

H 0.65885400 1.06363100 -2.10528300

N 1.74374000 -0.42171600 -1.16250900

O 0.64592000 -1.20876700 -0.98777500

C -5.06020800 -0.58237200 -0.24949700

C -3.90988400 -1.00097300 0.43879600

C -2.68340400 -0.74637600 -0.16646700

C -2.62277800 -0.08018600 -1.39796900

C -3.74889900 0.33631600 -2.08064200

C -4.98151300 0.06311600 -1.47613500

H -6.01742800 -0.77718500 0.22203100

H -3.66754100 0.84006200 -3.03674300

H -5.89788500 0.36933200 -1.97069800

O -1.42104700 -1.05625100 0.25909700

O -1.32353700 0.05958800 -1.77921800

B -0.53724300 -0.39334400 -0.64712900

C 0.14714700 1.07662900 0.12663300

C 0.77272600 0.86898600 1.38079100

C 0.63035400 1.77543700 2.41671600

C -0.13142300 2.93403100 2.22827100

C -0.75899500 3.16901000 1.00744000

C -0.61823300 2.25039000 -0.02660600

H 1.36048400 -0.03490900 1.53451200

H 1.10711200 1.59160100 3.37492400

H -0.23800800 3.64920500 3.03868700

H -1.35904300 4.06302600 0.86681900

H -1.11272500 2.42523000 -0.98063800

O -4.10671600 -1.62354500 1.63053900

C -2.98507200 -1.78990500 2.48145800

H -3.38558500 -2.15793500 3.42720700

H -2.27456800 -2.51175000 2.07113100

H -2.46726400 -0.83802700 2.64125300

TS 2

0 1

C 2.97975500 -3.31063400 -1.04675900

C 2.09524400 -2.27245300 -0.91527700

C 2.48238900 -1.09897000 -0.20444100

C 3.78424100 -1.00851900 0.38665300

C 4.66664400 -2.08793700 0.22500000

C 4.27064800 -3.20936200 -0.47765600

H 2.69559900 -4.21354000 -1.57581300

H 1.07802600 -2.30871700 -1.29206200

C 4.13416800 0.18116700 1.10582700

H 5.65932000 -2.03260500 0.66188100

H 4.96501500 -4.03689100 -0.59030500

C 3.24982800 1.19952100 1.16422500

C 1.91651400 1.08531800 0.55192400

H 5.10703600 0.24156600 1.58453400

H 3.46819100 2.10966500 1.71555000

H 1.22678300 0.85634600 1.44524000

N 1.59104400 -0.10361100 -0.14989700

O 0.40093000 -0.68772100 1.61515800

C -4.35579500 -2.28590100 -1.37126200

C -3.03448200 -2.66585100 -1.11173600

C -2.32705900 -1.86728400 -0.23477600

C -2.87779700 -0.73345100 0.37383000

C -4.19272300 -0.35953500 0.11600300

C -4.91938900 -1.16536200 -0.77551300

H -4.95859500 -2.88016700 -2.05066300

H -2.58000700 -3.53903100 -1.56467400

H -5.94481200 -0.87704100 -0.98045200

O -1.03846600 -2.02189200 0.17617100

O -1.93522500 -0.14520500 1.17626200

B -0.75613300 -0.94134100 1.06572300

C 1.33749900 2.31647300 -0.12428000

C -0.04736600 2.42273500 -0.26574100

C -0.59528700 3.53232700 -0.89821200

C 0.23198600 4.54353200 -1.38580600

C 1.61132100 4.43764000 -1.24442600

C 2.16510500 3.32250400 -0.61782900

H -0.68976600 1.63573800 0.12425000

H -1.67279700 3.60994600 -1.00764700

H -0.19995900 5.41051000 -1.87602900

H 2.26233000 5.21701300 -1.62843500

H 3.24446900 3.23215400 -0.52548000

O -4.84908900 0.71412100 0.62987000

C -4.17452500 1.51405500 1.58456100

H -3.29257500 1.99666200 1.15128100

H -4.89521000 2.27241300 1.89415000

H -3.86040800 0.92344900 2.44979300

3

1

C 4.21252100 -0.69770200 0.00004100

C 3.01958900 -1.42842200 0.00009200

C 1.84919000 -0.69663400 0.00004100

C 1.84918800 0.69663300 -0.00004400

C 3.01958600 1.42842300 -0.00008900

C 4.21252000 0.69770500 -0.00003600

H 5.15774300 -1.23038400 0.00007600

H 3.00444400 -2.51226900 0.00016200

H 3.00443900 2.51227000 -0.00015800

H 5.15774100 1.23038900 -0.00006600

O 0.55213100 -1.14488800 0.00005500

O 0.55213000 1.14488400 -0.00005800

B -0.23371900 -0.00000200 -0.00001000

C -1.77692300 -0.00000200 -0.00000400

C -2.49010600 -1.20601000 -0.00009900

C -3.88082400 -1.20824300 -0.00009300

C -4.57535400 0.00000200 0.00000400

C -3.88082100 1.20824600 0.00009800

C -2.49010200 1.20600900 0.00009600

H -1.94469700 -2.14623300 -0.00017700

H -4.42488600 -2.14782500 -0.00016100

H -5.66149100 0.00000400 0.00000700

H -4.42488000 2.14782900 0.00016800

H -1.94469000 2.14623000 0.00017100

In 1

0 1

C -3.66263900 0.27951500 -1.34269800

C -2.30544100 0.08287700 -1.36417000

C -1.77770800 -1.03513500 -0.68724000

C -2.61671900 -1.97226600 -0.03845000

C -4.01569600 -1.73736700 -0.05472300

C -4.52397400 -0.63092700 -0.68275300

H -4.08068400 1.15166800 -1.83414900

H -1.62559200 0.77098300 -1.84767400

C -2.02864000 -3.08330200 0.61124400

H -4.66770200 -2.44752900 0.44519400

H -5.59358200 -0.44897400 -0.68050500

C -0.66588700 -3.23694500 0.60861300

C 0.13713500 -2.27481100 -0.02211300

H -2.66980600 -3.80587000 1.10766800

H -0.18278400 -4.07641000 1.09282400

H 1.21850600 -2.30423200 -0.05686100

N -0.41099900 -1.23030800 -0.62926100

O 0.38706700 -0.31572200 -1.17903300

C 5.44537300 -0.02875700 -0.55386900

C 4.42862200 0.79409200 -1.06231400

C 3.17524700 0.68513900 -0.49454700

C 2.92960000 -0.21247400 0.55677500

C 3.92492000 -1.02563900 1.06085900

C 5.20079400 -0.92076200 0.48384000

H 6.44092900 0.03624900 -0.98182700

H 4.60820300 1.49449000 -1.87069200

H 3.72240300 -1.70550800 1.88244600

H 6.00624500 -1.54444600 0.85861600

O 2.04775900 1.37319900 -0.80251700

O 1.62926800 -0.12514900 0.95415000

B 0.99992200 0.73198600 -0.04529200

C -0.22592000 1.60978100 0.44810500

C -0.60302000 2.75852100 -0.25900800

C -1.76784000 3.45224800 0.05746100

C -2.58198900 3.00616200 1.09821500

C -2.21158100 1.88094900 1.83173900

C -1.04084400 1.19676700 1.50936300

H 0.02850300 3.10227500 -1.07577200

H -2.04278100 4.34175400 -0.50305100

H -3.49323100 3.54317500 1.34649200

H -2.83430700 1.54063400 2.65481500

H -0.75245900 0.31933700 2.08696800

In 2

0 1

C 3.11730800 -2.58873100 -1.82385000

C 1.98174500 -1.86706700 -1.45808200

C 1.89405200 -1.33175100 -0.17607200

C 2.95159700 -1.50662900 0.74007300

C 4.07047300 -2.23907300 0.35122400

C 4.16145000 -2.78480600 -0.92622700

H 3.17871300 -3.00133200 -2.82631100

H 1.17086600 -1.71840600 -2.15910300

C 2.84279800 -0.86274400 2.04843300

H 4.87999300 -2.37130600 1.06472400

H 5.03850500 -3.35319200 -1.21693400

C 1.89710500 0.04952200 2.28562600

C 0.90175400 0.44925400 1.22540600

H 3.57861000 -1.11464200 2.80797700

H 1.84233700 0.58122400 3.23023100

H -0.08036700 0.58326400 1.69344300

N 0.73287900 -0.69877900 0.31114500

O -0.11168000 -0.33546300 -0.76278800

C -5.68526200 -0.67025900 0.94064100

C -4.38479600 -0.83000800 1.43441400

C -3.35723200 -0.62791200 0.53760500

C -3.59203300 -0.28416800 -0.79298200

C -4.86827300 -0.12494400 -1.29081600

C -5.92062600 -0.32593900 -0.38963500

H -6.52559700 -0.81942200 1.61047700

H -4.18495800 -1.09872700 2.46540800

H -5.03705600 0.14150400 -2.32786000

H -6.94170600 -0.21104300 -0.73790900

O -1.99962700 -0.71655500 0.75014200

O -2.39125400 -0.14893400 -1.44813400

B -1.43721600 -0.41918600 -0.48146000

C 1.26822900 1.74675600 0.51939400

C 0.27746600 2.69540500 0.26729800

C 0.57755100 3.87436100 -0.40927900

C 1.87819500 4.10970300 -0.84501400

C 2.87339800 3.16552800 -0.59976200

C 2.57197800 1.99149400 0.08287500

H -0.73919200 2.50868200 0.60955100

H -0.20207500 4.60685600 -0.59464200

H 2.11755400 5.02736800 -1.37360100

H 3.88917100 3.34666200 -0.93803700

H 3.35035000 1.25954200 0.28050500

P

0 1

C -4.90553800 -2.13640300 -0.10133900

C -3.62626200 -1.75612300 0.21523600

C -3.23078900 -0.40324700 0.06188100

C -4.16596100 0.54546200 -0.42694800

C -5.48014900 0.12283800 -0.74580900

C -5.84246800 -1.19040100 -0.58538900

H -5.20685900 -3.17230500 0.01813300

H -2.89354600 -2.46628800 0.58723900

C -3.72101700 1.88398800 -0.56806100

H -6.19097100 0.85537600 -1.11901600

H -6.84973800 -1.51113300 -0.83102800

C -2.43629000 2.21022600 -0.23493900

C -1.56289200 1.19494300 0.24989600

H -4.41333800 2.63886700 -0.93259700

H -2.07433500 3.23002700 -0.30841200

H -0.73091000 -1.39948600 0.64245700

N -1.95225000 -0.05817700 0.38599300

O 0.00001500 -2.01515400 0.90028000

C 4.73989200 0.10184500 -1.76082300

C 3.34378000 0.07084300 -1.87024100

C 2.66345700 -0.67742500 -0.93266400

C 3.32795100 -1.37976100 0.07476600

C 4.70251200 -1.35660400 0.19150000

C 5.40377800 -0.59474500 -0.75241600

H 5.31468000 0.68002700 -2.47725300

H 2.81097800 0.61536200 -2.64195100

H 5.20586100 -1.90219800 0.98177900

H 6.48663500 -0.54966600 -0.69593100

O 1.31496000 -0.85287400 -0.79231800

O 2.41217500 -2.01386600 0.86937600

B 1.16575300 -1.65032100 0.35116800

C -0.16052800 1.51076900 0.61553100

C 0.60836500 2.36215200 -0.18278500

C 1.95568600 2.56189900 0.09986300

C 2.54547800 1.91562800 1.18331200

C 1.77698500 1.08769500 1.99967900

C 0.42697300 0.89415400 1.72430800

H 0.16325100 2.82843100 -1.05784500

H 2.55556000 3.19694200 -0.54463600

H 3.60546500 2.04305600 1.38095500

H 2.23175000 0.58184100 2.84580500

H -0.17249000 0.23874800 2.34845200

TS 1

0 1

C 4.12968600 -2.18698400 1.12060100

C 2.86317900 -2.05226600 0.58020600

C 2.59942900 -0.96252400 -0.26021900

C 3.59581400 -0.00541000 -0.54243200

C 4.87267300 -0.18234000 0.01318700

C 5.14288100 -1.25968500 0.83603200

H 4.33928000 -3.02843100 1.77361100

H 2.07158400 -2.76106800 0.78843600

C 3.24186000 1.13210800 -1.35744400

H 5.64234200 0.55293400 -0.20605700

H 6.13143100 -1.38611800 1.26405300

C 1.97791200 1.31043500 -1.78940700

C 0.93323600 0.35894500 -1.43157200

H 4.01990100 1.84680900 -1.61205500

H 1.68700400 2.17224400 -2.37873800

H 0.11697400 0.22956200 -2.14002900

N 1.36352000 -0.81755200 -0.86624100

O 0.33305400 -1.51555000 -0.31389600

C -5.28280500 -1.00678300 0.81849400

C -4.03431200 -1.09498500 1.45002100

C -2.91332800 -0.95295500 0.65727400

C -3.01500200 -0.73411300 -0.72318500

C -4.24101300 -0.64565400 -1.35173700

C -5.38417200 -0.78656200 -0.55185600

H -6.18553200 -1.10922200 1.41250000

H -3.93974900 -1.26513000 2.51684000

H -4.30642400 -0.47955300 -2.42166900

H -6.36443500 -0.72052000 -1.01326500

O -1.60705000 -0.99654400 1.02892000

O -1.77270100 -0.64090200 -1.26994500

B -0.85587000 -0.65625000 -0.14055100

C -0.18026100 1.00284600 -0.00938600

C 0.57615700 1.26465500 1.16010400

C 0.49064200 2.47915500 1.81752300

C -0.34714800 3.48263100 1.31908400

C -1.10598500 3.25799500 0.17253100

C -1.02063900 2.03405500 -0.47885200

H 1.22510300 0.48385600 1.55371400

H 1.06868900 2.65601700 2.71954700

H -0.41011100 4.43813700 1.83177300

H -1.76470200 4.03398300 -0.20535600

H -1.61590200 1.84920100 -1.37131000

TS 2

0 1

C 1.76701900 -3.60356000 -1.28028700

C 1.14391700 -2.40496300 -1.04996100

C 1.80842700 -1.39511100 -0.29489700

C 3.11586700 -1.63487800 0.23814300

C 3.72660600 -2.87158500 -0.02366400

C 3.06533800 -3.82928800 -0.76742300

H 1.26845500 -4.38530500 -1.84266900

H 0.13309800 -2.18939900 -1.38107600

C 3.75013600 -0.60103400 1.00254700

H 4.71986300 -3.06726100 0.36946600

H 3.55013700 -4.78256500 -0.95689800

C 3.12041400 0.58274600 1.15776300

C 1.77498900 0.80798400 0.60628700

H 4.72790400 -0.78924400 1.43587700

H 3.55840800 1.38662900 1.74265400

H 1.08162000 0.68851000 1.51784400

N 1.16413000 -0.23210600 -0.14154600

O -0.04837900 -0.64196500 1.64693000

C -5.25660100 -1.07915500 -0.96103000

C -4.02815300 -1.74084500 -0.82928400

C -3.08159200 -1.15601800 -0.01210700

C -3.33409200 0.04667000 0.65694900

C -4.54206800 0.70347300 0.53529500

C -5.50802100 0.11679000 -0.29368800

H -6.02509000 -1.51036300 -1.59481700

H -3.82202600 -2.67492500 -1.34052500

H -4.72524500 1.63353000 1.06219700

H -6.46974600 0.60513500 -0.41501500

O -1.82702600 -1.59113300 0.28553500

O -2.24009400 0.40334800 1.38408000

B -1.26515900 -0.61957500 1.17305100

C 1.47592600 2.17855700 0.02407500

C 0.16132900 2.64789100 0.02584500

C -0.12702300 3.89567400 -0.51486600

C 0.89142000 4.68104200 -1.05321000

C 2.20088100 4.21180300 -1.05629600

C 2.49328200 2.95935200 -0.52063600

H -0.62917800 2.03565700 0.45588500

H -1.14997900 4.25867500 -0.50909100

H 0.66345700 5.65696900 -1.47084300

H 2.99713300 4.81564100 -1.48083200

H 3.51405200 2.58566200 -0.53627800

4

0 1

C 3.73550200 1.04621800 -0.00540000

C 2.50006900 1.70423400 -0.00332400

C 1.37623400 0.90632700 -0.00084600

C 1.46867600 -0.48399100 -0.00140600

C 2.68196800 -1.13783800 -0.00376700

C 3.84298400 -0.34755200 -0.00424800

H 4.64500200 1.63990900 -0.00809900

H 2.42436200 2.78558000 -0.00548000

H 2.73283600 -2.22213700 -0.00561500

O 0.05160400 1.26910200 -0.00081300

O 0.20359000 -1.01658400 -0.00199900

B -0.65554300 0.07494800 -0.00106800

C -2.19583800 -0.02636600 -0.00004100

C -2.98758200 1.12986900 0.00430200

C -4.37529400 1.04015600 0.00542300

C -4.98861500 -0.21122300 0.00202700

C -4.21537000 -1.37087300 -0.00240200

C -2.82794100 -1.27653900 -0.00334900

H -2.50556000 2.10417400 0.00701400

H -4.97993700 1.94193000 0.00882600

H -4.69585900 -2.34458400 -0.00521900

H -2.22175600 -2.17863500 -0.00661100

H -6.07239100 -0.28311800 0.00284800

C 5.19576400 -1.01564300 0.01110000

H 5.37611300 -1.51772700 0.96777100

H 5.27314400 -1.77285000 -0.77539300

H 5.99687600 -0.28810500 -0.14062000

In 1

0 1

C -3.91374200 0.26953800 -1.44636400

C -2.55593200 0.07860400 -1.41348600

C -2.05090100 -1.03692100 -0.71553400

C -2.91100900 -1.97716500 -0.09967400

C -4.30925700 -1.74911100 -0.17340100

C -4.79685300 -0.64521200 -0.82199200

H -4.31541000 1.14016500 -1.95402800

H -1.85961300 0.76929100 -1.86892500

C -2.34437100 -3.08480400 0.57449400

H -4.97797900 -2.46243100 0.29916200

H -5.86655000 -0.46851900 -0.86359400

C -0.98202900 -3.23170000 0.62694100

C -0.15854900 -2.26677400 0.02724600

H -3.00189400 -3.81000800 1.04496400

H -0.51445500 -4.06843300 1.13076200

H 0.92360400 -2.29255500 0.03542900

N -0.68658200 -1.22595000 -0.60354000

O 0.12846200 -0.30967100 -1.12393800

C 5.16953400 -0.05493700 -0.30005500

C 4.16386700 0.76942600 -0.84224400

C 2.88932700 0.67562800 -0.32653600

C 2.59080700 -0.21451600 0.71851500

C 3.56021500 -1.03008000 1.26088100

C 4.85887400 -0.93571100 0.73166800

H 4.38065500 1.46411200 -1.64859200

H 3.32651200 -1.70590000 2.07755900

H 5.64313200 -1.56582300 1.14237000

O 1.78178400 1.37194400 -0.68438100

O 1.27569300 -0.11229700 1.06184000

B 0.69764100 0.74225100 0.03082800

C -0.54616500 1.62275500 0.47086900

C -0.91056400 2.76479500 -0.25346200

C -2.08908500 3.45163900 0.02601600

C -2.93023300 3.00493700 1.04485400

C -2.57354300 1.88615100 1.79468800

C -1.38911200 1.20942800 1.50987900

H -0.25828800 3.10972600 -1.05335000

H -2.35403100 4.33648400 -0.54657700

H -3.85222400 3.53651600 1.26343800

H -3.21734900 1.54542900 2.60120100

H -1.11024800 0.33757400 2.10025300

C 6.57247100 0.03254300 -0.84880000

H 6.59357500 -0.18177700 -1.92288600

H 6.99165900 1.03510600 -0.71011500

H 7.23676400 -0.67944800 -0.35159700

In 2

0 1

C 3.47566000 -2.62475300 -1.74297600

C 2.33571100 -1.88707100 -1.42700400

C 2.19607900 -1.35522500 -0.14779000

C 3.20706200 -1.55030300 0.81537800

C 4.33187100 -2.29823800 0.47551800

C 4.47402600 -2.84035100 -0.79880600

H 3.57679500 -3.03518700 -2.74306900

H 1.56024300 -1.72429300 -2.16393100

C 3.04703700 -0.91166200 2.12088100

H 5.10560900 -2.44515700 1.22494100

H 5.35503800 -3.42051500 -1.05178200

C 2.10073300 0.00851000 2.32149100

C 1.15560100 0.42570000 1.22289000

H 3.74542700 -1.17554300 2.91100500

H 2.00964600 0.53472400 3.26639100

H 0.15471500 0.55918100 1.64896900

N 1.02088000 -0.70764800 0.28441700

O 0.24692600 -0.31881100 -0.83273400

C -5.44409500 -0.47050300 0.53659700

C -4.16677300 -0.63907800 1.09899600

C -3.08191400 -0.48926900 0.26502500

C -3.22132000 -0.18295200 -1.08808400

C -4.46091400 -0.01339000 -1.66297800

C -5.56973500 -0.16348400 -0.81997800

H -4.03497800 -0.87927600 2.14934100

H -4.56626600 0.22417600 -2.71533300

H -6.56440200 -0.03650900 -1.23727900

O -1.74299500 -0.60242200 0.56820400

O -1.97707900 -0.09732100 -1.66828300

B -1.09542300 -0.35955400 -0.63394400

C 1.55847300 1.73152000 0.55345700

C 0.58421700 2.69149100 0.28142600

C 0.91773500 3.88084300 -0.36043800

C 2.23588000 4.11511600 -0.74062500

C 3.21476300 3.15924800 -0.47561900

C 2.87964600 1.97444200 0.17185000

H -0.44602800 2.50468600 0.58046800

H 0.15043600 4.62212400 -0.56180500

H 2.50144400 5.04099200 -1.24175600

H 4.24407800 3.34002400 -0.77040900

H 3.64484600 1.23270800 0.38467400

C -6.66494500 -0.63069200 1.40825700

H -6.74306700 -1.65229700 1.79481500

H -6.62716100 0.04284900 2.27051300

H -7.57903100 -0.41234100 0.85074700

P

0 1

C -5.17914200 -2.19831400 -0.13691200

C -3.91091100 -1.79432400 0.19445300

C -3.53568500 -0.43619900 0.03596900

C -4.47959600 0.49283100 -0.47343700

C -5.78199500 0.04598600 -0.80697500

C -6.12487300 -1.27180700 -0.64118000

H -5.46462400 -3.23826000 -0.01355500

H -3.17174400 -2.48951500 0.58162400

C -4.05483300 1.83734400 -0.61982700

H -6.49946600 0.76391800 -1.19547600

H -7.12310400 -1.61132600 -0.89819200

C -2.78030200 2.18745700 -0.27176000

C -1.89737700 1.19083700 0.23417300

H -4.75428700 2.57762600 -1.00026400

H -2.43409700 3.21247000 -0.34870100

H -1.02491500 -1.38443500 0.66185000

N -2.26793800 -0.06741100 0.37532900

O -0.28814900 -1.98489700 0.93738800

C 4.47096100 0.17597800 -1.64814400

C 3.07675200 0.12815800 -1.78763300

C 2.38441000 -0.62135100 -0.86331300

C 3.04300500 -1.30669400 0.16029200

C 4.41259300 -1.26292700 0.30192900

C 5.14208400 -0.50101400 -0.62829700

H 5.05078500 0.75916500 -2.35824200

H 2.55854500 0.66533600 -2.57431600

H 4.90648400 -1.79732300 1.10776500

O 1.03514200 -0.81422800 -0.74267400

O 2.12333800 -1.94785200 0.94477300

B 0.88028500 -1.60548500 0.40344500

C -0.50637100 1.53344300 0.61839400

C 0.26032500 2.39121900 -0.17512200

C 1.59938100 2.61636800 0.12672200

C 2.18311200 1.98903800 1.22445300

C 1.41634600 1.15442600 2.03552000

C 0.07418800 0.93589200 1.74108100

H -0.17863000 2.84230500 -1.06118300

H 2.19841000 3.25615300 -0.51385700

H 3.23756500 2.13647400 1.43712100

H 1.86638300 0.66268400 2.89241700

H -0.52351200 0.27487100 2.36100400

C 6.64564900 -0.43518200 -0.51697700

H 6.95710800 -0.11284000 0.48207100

H 7.09948300 -1.41550600 -0.69812300

H 7.06479500 0.26633400 -1.24283400

TS 1

0 1

C -4.30221400 -2.32962300 -1.17316300

C -3.06077700 -2.13490700 -0.59364300

C -2.86563400 -1.01638400 0.22705600

C -3.90612000 -0.08978300 0.44981100

C -5.15558700 -0.32824400 -0.14296600

C -5.35820100 -1.43461800 -0.94602200

H -4.45785500 -3.19345000 -1.81201500

H -2.23740300 -2.81870400 -0.75789500

C -3.62458200 1.08223800 1.24337400

H -5.95793100 0.38353400 0.03199900

H -6.32645700 -1.60795800 -1.40306800

C -2.38403700 1.32055100 1.71153300

C -1.29449300 0.39839300 1.41877500

H -4.43738800 1.77303100 1.45058000

H -2.14409100 2.20809800 2.28537300

H -0.50133700 0.32129700 2.15980700

N -1.65885700 -0.80946600 0.87285100

O -0.58137000 -1.48148200 0.37852500

C 5.08857100 -0.75853800 -0.43381800

C 3.87254700 -0.92524900 -1.12228600

C 2.69990900 -0.81067200 -0.40717300

C 2.70256400 -0.54009300 0.96846200

C 3.88230300 -0.37328000 1.66087400

C 5.07687100 -0.48845900 0.93326500

H 3.85145700 -1.13604900 -2.18739600

H 3.88044400 -0.16713000 2.72582500

H 6.02343700 -0.36182400 1.45153900

O 1.42283500 -0.92869300 -0.85710200

O 1.42417700 -0.48594100 1.43278700

B 0.58383000 -0.58206100 0.24937500

C -0.15286200 1.03946500 0.01593000

C -0.86760400 1.21172100 -1.19520900

C -0.81039400 2.39855200 -1.90423500

C -0.04457900 3.46313400 -1.41761000

C 0.67204200 3.32681100 -0.23064500

C 0.61595800 2.12990100 0.47297400

H -1.45821200 0.38239500 -1.58099100

H -1.35431700 2.50509500 -2.83798000

H -0.00463900 4.39684900 -1.97104800

H 1.27508100 4.15097500 0.13827500

H 1.17796300 2.01513100 1.39831700

C 6.39039300 -0.87328600 -1.18805600

H 6.50259900 -1.86473500 -1.64001000

H 6.44693400 -0.13861600 -1.99872100

H 7.24498400 -0.70823500 -0.52646000

TS 2

0 1

C 2.17837000 -3.54623600 -1.30562300

C 1.52236900 -2.36629400 -1.06988100

C 2.16073900 -1.33980300 -0.31524700

C 3.47693900 -1.54290500 0.21059900

C 4.12139600 -2.76133000 -0.05590000

C 3.48454700 -3.73629300 -0.79863400

H 1.69951000 -4.34030900 -1.86787700

H 0.50457200 -2.17949000 -1.39682300

C 4.08530900 -0.49232600 0.97334100

H 5.12140800 -2.92929500 0.33283400

H 3.99534300 -4.67502600 -0.99231900

C 3.42322200 0.67304100 1.13361000

C 2.06787800 0.85915100 0.59191200

H 5.07015300 -0.65326500 1.40154200

H 3.84109100 1.48784700 1.71813400

H 1.38620400 0.71292700 1.50944300

N 1.48295800 -0.19675400 -0.15376500

O 0.30361700 -0.65021700 1.64077000

C -4.93272900 -1.33624900 -0.84985700

C -3.67047000 -1.94094500 -0.75169900

C -2.73122500 -1.31547800 0.03958200

C -3.02980900 -0.12505500 0.71280000

C -4.26964300 0.46953100 0.62103700

C -5.24271100 -0.15218100 -0.18224600

H -5.69522200 -1.80698300 -1.46454700

H -3.43968500 -2.86480600 -1.27089600

H -4.48333000 1.39071800 1.15513900

O -1.44927900 -1.68654000 0.31177500

O -1.93975800 0.28829200 1.41527400

B -0.92108900 -0.68663900 1.18714800

C 1.71578000 2.22135200 0.02064500

C 0.37971100 2.62600800 0.00413800

C 0.04011200 3.86537300 -0.52550800

C 1.02842600 4.70751400 -1.03383800

C 2.35918000 4.30345300 -1.01764800

C 2.70315700 3.05885000 -0.49386300

H -0.38649500 1.96979800 0.41257000

H -0.99945300 4.17776700 -0.53426500

H 0.75953600 5.67684400 -1.44238900

H 3.13212500 4.95223900 -1.41815900

H 3.74116000 2.73585500 -0.49608700

C -6.60970500 0.47420900 -0.31080400

H -7.08840600 0.58793000 0.66772100

H -6.54945300 1.47130200 -0.76080400

H -7.26601600 -0.13617000 -0.93664200

5

0 1

O -0.61139200 1.01203600 -0.53705900

O -0.61138300 -1.01226400 0.53642100

B -1.39485500 -0.00017200 -0.00043300

C -2.92979700 -0.00021600 -0.00034100

C -3.64025300 1.09930500 -0.50080600

C -5.03030400 1.10020800 -0.50179500

C -5.72300500 -0.00031500 -0.00002500

C -5.03011500 -1.10079100 0.50158400

C -3.64006500 -1.09978200 0.50029200

H -3.09529900 1.95557000 -0.88959000

H -5.57481400 1.95482700 -0.89103300

H -6.80905700 -0.00035000 0.00010300

H -5.57447300 -1.95544500 0.89095700

H -3.09496200 -1.95600100 0.88896800

C 0.71628300 0.78187600 -0.13750000

C 0.71639700 -0.78181500 0.13749200

C 1.69331400 1.29676400 -1.22354500

C 0.88847600 -1.63390300 -1.15470200

C 1.69320100 -1.29655600 1.22381700

C 0.88742300 1.63402300 1.15479800

F 0.01129500 1.23007100 2.07963600

F 2.12309500 1.54354400 1.64224000

F 0.61976600 2.91190800 0.91206700

F 1.36353600 -0.84623700 2.42844000

F 1.68499200 -2.62582300 1.28397100

F 2.93374700 -0.90199300 0.93727400

F 2.12491200 -1.54419300 -1.64047200

F 0.61940800 -2.91155900 -0.91245100

F 2.93404300 0.90359800 -0.93592100

F 1.36477200 0.84512000 -2.42798400

F 1.68380400 2.62593900 -1.28482700

F 0.01393500 -1.22911800 -2.08061200

In 1

0 1

C 2.28675400 -3.46040400 0.39786500

C 1.89870900 -2.32650600 -0.27127000

C 2.86281800 -1.32629200 -0.50632700

C 4.20878800 -1.48118100 -0.08930400

C 4.56304500 -2.67055700 0.59650400

C 3.62066100 -3.63622500 0.83741900

H 1.54895300 -4.23108400 0.59544700

H 0.88177300 -2.16597000 -0.59671100

C 5.13747100 -0.45026000 -0.36646600

H 5.59075500 -2.79484600 0.92422000

H 3.89485700 -4.54225900 1.36741000

C 4.73600000 0.67466200 -1.03938500

C 3.39549900 0.79615000 -1.43195800

H 6.16700700 -0.56605600 -0.04037500

H 5.41673100 1.48529000 -1.26663400

H 2.98601400 1.65988300 -1.94001300

N 2.52024700 -0.16083800 -1.16355300

O 1.24602100 0.01226500 -1.55300500

O 0.02309000 -0.25067200 0.55080000

O -0.91222700 1.02688300 -1.16276700

B 0.34612800 0.74746600 -0.48504200

C 1.13772300 2.04051900 0.01941500

C 1.93155100 2.01386600 1.17167600

C 2.71458400 3.10839900 1.53635900

C 2.70947000 4.25908000 0.75093000

C 1.90787000 4.31454100 -0.38872100

C 1.13102500 3.21456100 -0.74549900

H 1.92574800 1.11973400 1.79358800

H 3.32327200 3.06890400 2.43563000

H 3.31590800 5.11512500 1.03267900

H 1.88555200 5.21745500 -0.99275700

H 0.50247600 3.26102000 -1.63282100

C -1.34869800 -0.30944300 0.70870700

C -1.89905900 0.16556600 -0.71795500

C -1.75929800 -1.73372000 1.15912500

C -2.00542200 -0.98099800 -1.76646000

C -3.26557400 0.90053600 -0.69391700

C -1.69085900 0.67559200 1.86865200

F -1.34228800 1.92145600 1.55608100

F -2.98996300 0.64771000 2.18317800

F -0.99688000 0.35527300 2.96271800

F -3.20253800 2.05154400 -0.03415500

F -3.68861700 1.18621100 -1.92647800

F -4.19106300 0.12785300 -0.11570500

F -2.98460100 -1.84210600 -1.46868800

F -2.24370500 -0.48949700 -2.97966000

F -3.08609100 -1.85791700 1.18891300

F -1.26773000 -2.67650100 0.34583800

F -1.29404200 -2.01615100 2.37712400

F -0.85746400 -1.66051700 -1.86318400

In 2

0 1

C 4.15879500 -3.03799300 -1.57898600

C 3.13369100 -2.13129900 -1.30925800

C 3.12723500 -1.45061000 -0.09652000

C 4.15027800 -1.66603900 0.84958800

C 5.15632900 -2.58326300 0.55777400

C 5.16805400 -3.27298700 -0.65175200

H 4.16028700 -3.56366900 -2.52890600

H 2.34966100 -1.95209000 -2.03380900

C 4.13308300 -0.86885600 2.07592200

H 5.94199400 -2.74648900 1.29106800

H 5.95848300 -3.98398100 -0.86737900

C 3.33678500 0.19753600 2.18807200

C 2.42463800 0.61804800 1.06118600

H 4.81692800 -1.14152200 2.87545000

H 3.35651200 0.83509800 3.06581800

H 1.47569500 0.97388700 1.48266300

N 2.07425800 -0.60564500 0.31220000

O 1.24803400 -0.26850400 -0.79135500

O -1.02757600 0.08480600 -1.40646800

O -0.59757700 -0.48925000 0.78321200

B -0.06038500 -0.24720000 -0.47194400

C 3.01356400 1.72961000 0.20364400

C 2.21901100 2.81619900 -0.16041800

C 2.73082200 3.83170300 -0.96388600

C 4.04500200 3.76242000 -1.41555600

C 4.84482100 2.67870300 -1.05734200

C 4.33505700 1.67026800 -0.24683600

H 1.19163700 2.86770600 0.19072800

H 2.10358800 4.67495100 -1.23611300

H 4.44766700 4.55176500 -2.04298000

H 5.87167800 2.62254700 -1.40552000

H 4.96501700 0.83379600 0.04180300

C -2.27513900 -0.15369000 -0.80678600

C -1.93095100 -0.05099700 0.74336700

C -3.32308500 0.84988800 -1.34918500

C -1.87010500 1.41754000 1.25620700

C -2.78900400 -0.89588000 1.71678700

C -2.66397600 -1.59285100 -1.24982400

F -1.74244900 -2.45793100 -0.81506500

F -3.86105700 -1.94068600 -0.78146300

F -2.68095000 -1.68659000 -2.57334800

F -2.63235000 -2.19604500 1.50852000

F -2.44234100 -0.65339000 2.97841700

F -4.07608000 -0.58140800 1.57083700

F -3.07338600 1.97711300 1.31760300

F -1.30841200 1.47407100 2.45871200

F -4.44133900 0.75792600 -0.62922400

F -2.87592900 2.09897000 -1.29521600

F -3.62477700 0.59132300 -2.61817000

F -1.08421000 2.13691500 0.44075100

P

0 1

C -2.39270700 -3.77896700 -0.96667900

C -2.17257800 -2.42746400 -1.03919200

C -3.10089000 -1.52674900 -0.45789600

C -4.25768000 -2.03776200 0.18555200

C -4.46114600 -3.43903000 0.23779300

C -3.54636900 -4.29178600 -0.32517600

H -1.67405300 -4.46570400 -1.40257300

H -1.29335400 -2.02402500 -1.53045100

C -5.15488100 -1.09921800 0.75479300

H -5.35000800 -3.82165900 0.73235800

H -3.70190700 -5.36484200 -0.28011600

C -4.87490000 0.23711300 0.68583300

C -3.68435600 0.66532500 0.03373300

H -6.05049500 -1.45688800 1.25686300

H -5.52364900 0.97536700 1.14423700

H -1.57150100 0.32527900 -1.59374600

N -2.85014300 -0.18785700 -0.52805700

O -0.72341700 0.52674000 -2.09055900

O 0.22925700 -0.19859400 0.00497600

O 1.65057900 0.51029700 -1.66599400

B 0.31705300 0.30068900 -1.30804300

C -3.32078000 2.10297000 -0.00672200

C -4.28810500 3.08238800 -0.24781200

C -3.92770400 4.42497300 -0.29705900

C -2.60150500 4.79908300 -0.09467700

C -1.63600100 3.82820700 0.16295500

C -1.99226500 2.48537400 0.20775400

H -5.31932500 2.79002600 -0.42828000

H -4.68197700 5.17901900 -0.49917500

H -2.32131000 5.84722500 -0.13327700

H -0.60291700 4.11373400 0.33333400

H -1.25105900 1.72731500 0.44582600

C 1.52021600 -0.54726300 0.41253300

C 2.42490500 0.38356800 -0.50890400

C 1.64740500 -0.36093300 1.94402300

C 2.55958600 1.83200000 0.04334600

C 3.82855700 -0.15858600 -0.87024300

C 1.64729200 -2.05862100 0.06495500

F 1.48767600 -2.22999200 -1.25375600

F 2.82356000 -2.55850600 0.43860400

F 0.68396700 -2.76161200 0.65140100

F 3.75235200 -1.24859900 -1.62455600

F 4.53173800 0.74285100 -1.55127100

F 4.49859900 -0.45037100 0.24633900

F 3.30109900 1.87763200 1.14897400

F 3.10245300 2.63577000 -0.86185300

F 2.91686800 -0.50960400 2.32147600

F 1.21978500 0.83874400 2.32490700

F 0.91532100 -1.26143800 2.59643000

F 1.33984900 2.32417400 0.30672100

TS 1

0 1

C 4.87936600 -2.40960500 1.53731000

C 3.67207200 -2.12309800 0.92047200

C 3.64504600 -1.17120500 -0.10474600

C 4.81923400 -0.49855500 -0.49891800

C 6.02526500 -0.82363600 0.13608900

C 6.06201000 -1.76967800 1.14598400

H 4.90388500 -3.14562500 2.33497200

H 2.75077700 -2.61305000 1.21033100

C 4.71569800 0.52631700 -1.51738000

H 6.93137200 -0.30815300 -0.17134400

H 6.99972600 -2.01145900 1.63446800

C 3.52096200 0.90197500 -2.00355700

C 2.28361000 0.28046700 -1.50679100

H 5.63035200 0.99328600 -1.87287400

H 3.41968800 1.69093800 -2.74023100

H 1.48704000 0.18765300 -2.24575800

N 2.46906000 -0.89751300 -0.79258600

O 1.31668300 -1.23343500 -0.14018200

O -0.59940400 -0.02770000 -1.21073800

O -0.41547900 -0.21822400 1.09327800

B 0.35630200 -0.12157800 -0.11283500

C 1.42661900 1.30588500 -0.29647100

C 2.18062100 1.54438800 0.88698200

C 2.39123400 2.82569800 1.35980700

C 1.87997100 3.91830200 0.65122800

C 1.13382600 3.72606000 -0.51152400

C 0.90606900 2.43871800 -0.96851600

H 2.57360600 0.69324200 1.43923700

H 2.94819500 2.98730300 2.27709500

H 2.05696000 4.92558600 1.01732200

H 0.72508800 4.57885200 -1.04400500

H 0.30411600 2.27396700 -1.86060600

C -1.85053100 -0.41020200 -0.74368000

C -1.76671400 -0.06909300 0.81620300

C -2.95441800 0.32324100 -1.54360100

C -2.12080500 1.40701500 1.16340600

C -2.60150800 -0.98134400 1.75389100

C -1.96867300 -1.93660400 -1.04071400

F -1.01662400 -2.61410400 -0.40339900

F -3.16391800 -2.42197400 -0.69282900

F -1.79377000 -2.16952100 -2.34119800

F -2.18585800 -2.24212000 1.72870800

F -2.52082200 -0.57500000 3.02166300

F -3.88720300 -0.94464000 1.39426900

F -3.42261800 1.66054500 1.00572000

F -1.79309700 1.68256200 2.42377100

F -4.15260900 0.06664900 -1.01584200

F -2.76623900 1.64192200 -1.55553800

F -2.97449100 -0.06888900 -2.81788100

F -1.42095800 2.25596000 0.40610600

TS 2

0 1

C -2.69272000 -3.76134000 1.07857900

C -2.21472100 -2.48589300 0.85148600

C -2.92133100 -1.61639600 0.00080300

C -4.12269200 -2.02667300 -0.61885500

C -4.59222700 -3.32147200 -0.36448200

C -3.88633000 -4.17541900 0.46807300

H -2.14954800 -4.44052600 1.72691900

H -1.29230800 -2.12611300 1.29778700

C -4.83215000 -1.09030600 -1.46874700

H -5.51767900 -3.64950300 -0.82963200

H -4.26365900 -5.17708100 0.65056400

C -4.41139600 0.17917500 -1.56184400

C -3.18790100 0.64189600 -0.86823200

H -5.70750200 -1.43917800 -2.00865600

H -4.92133900 0.89641200 -2.19772800

H -2.26336800 0.75477800 -1.89143900

N -2.40594700 -0.34130800 -0.16050600

O -1.14169300 -0.56377900 -1.52244800

O 0.31777900 -0.30192800 0.40238800

O 1.25724400 -0.32047000 -1.70178800

B 0.05656000 -0.41751300 -0.97761100

C -3.22519700 1.94671100 -0.10428600

C -2.06954700 2.38379600 0.55175700

C -2.06630200 3.59305400 1.23369200

C -3.21577500 4.38221000 1.27302100

C -4.36970800 3.94537300 0.63339300

C -4.37736300 2.72952000 -0.04903800

H -1.17946700 1.76231300 0.54218000

H -1.16110900 3.91875600 1.73745900

H -3.21139000 5.32772100 1.80635600

H -5.27430400 4.54475800 0.66883700

H -5.29298800 2.39120800 -0.52437900

C 1.70163400 -0.32947400 0.58741900

C 2.24435100 0.14604400 -0.82965900

C 2.07709800 0.54929300 1.80532700

C 2.22721700 1.69352700 -0.99729600

C 3.63094300 -0.39291200 -1.25465400

C 2.02920100 -1.81521300 0.90399300

F 1.67776200 -2.58801000 -0.12635300

F 3.31924900 -1.99347200 1.18130600

F 1.31378600 -2.23806400 1.94740000

F 3.62296400 -1.71258600 -1.40417400

F 4.01376500 0.13228000 -2.41583000

F 4.54058200 -0.07037900 -0.33268700

F 3.14383500 2.29114800 -0.23730900

F 2.44293800 2.03421900 -2.26221600

F 3.39991600 0.69533300 1.87719700

F 1.51297500 1.75221800 1.72907200

F 1.66226500 -0.00528800 2.94296900

F 1.01400000 2.16366900 -0.67877400

6

0 1

O 0.64086600 -1.12312400 0.21898400

O 0.64086000 1.12311700 -0.21898400

B -0.11821600 -0.00000600 -0.00000100

C -1.67119100 -0.00000600 0.00000000

C -2.38590900 -1.19111500 0.17737600

C -3.77724200 -1.19431800 0.17911900

C -4.47268700 0.00000500 0.00000000

C -3.77723400 1.19432200 -0.17911900

C -2.38590100 1.19110900 -0.17737700

H -1.83905900 -2.12043900 0.31530500

H -4.32050000 -2.12420500 0.31899900

H -5.55898700 0.00000900 0.00000000

H -4.32048400 2.12421300 -0.31900000

H -1.83904300 2.12042800 -0.31530600

C 2.00481900 -0.77582100 -0.09834100

C 2.00481400 0.77582300 0.09834100

C 2.93922000 -1.53693700 0.82780400

C 2.24141800 1.18707000 1.55007200

C 2.93921300 1.53694400 -0.82780200

C 2.24142500 -1.18706700 -1.55007200

H 2.86428600 -2.60856200 0.62315300

H 3.97724800 -1.22775400 0.66315400

H 2.68379700 -1.37060300 1.87598800

H 2.01828700 -2.25209400 -1.65490200

H 3.27910200 1.01560300 1.85189600

H 3.27910000 -1.01556300 -1.85190600

H 1.58276400 0.63106100 2.22456500

H 1.58274400 -0.63108800 -2.22456200

H 2.01824000 2.25208700 1.65491100

H 2.68380100 1.37059700 -1.87598700

H 3.97724400 1.22777600 -0.66314200

H 2.86426400 2.60857000 -0.62316200

In 1

0 1

C 1.64747100 -3.32870700 0.62586000

C 1.03920400 -2.30585400 -0.05817700

C 1.82476400 -1.20462100 -0.45602900

C 3.20926200 -1.13812500 -0.16376800

C 3.79407600 -2.21879000 0.54376800

C 3.02983300 -3.29004500 0.92742600

H 1.05539600 -4.18045900 0.94412500

H -0.02244600 -2.28588400 -0.26536000

C 3.94698200 -0.00222500 -0.57626100

H 4.85478600 -2.17636200 0.77278000

H 3.48365000 -4.11402900 1.46837400

C 3.32000300 1.00296800 -1.26369900

C 1.95014900 0.89412500 -1.54721400

H 5.00510700 0.05668300 -0.33925400

H 3.84536100 1.89257700 -1.58829000

H 1.37463900 1.64893300 -2.06596500

N 1.24971400 -0.16133900 -1.15718100

O -0.04863600 -0.19881400 -1.42938300

O -1.27763700 -0.60736700 0.71297800

O -2.27773900 0.71708700 -0.91282700

B -1.06274200 0.46178400 -0.22439300

C -0.25286600 1.73895500 0.29914600

C 0.63279500 1.64431100 1.37977800

C 1.42513900 2.72420400 1.76693600

C 1.33399900 3.93377500 1.08086300

C 0.44004100 4.05851600 0.01798800

C -0.34188300 2.96981500 -0.36392000

H 0.69491500 0.70146300 1.92141200

H 2.10952500 2.62750500 2.60596900

H 1.94650700 4.77978200 1.38045200

H 0.35203200 5.00632700 -0.50698000

H -1.04062700 3.06495000 -1.19318900

C -2.68361000 -0.84129300 0.76618600

C -3.16043100 -0.36829300 -0.64524400

C -2.93277600 -2.31392900 1.06431500

C -2.96150100 -1.44132800 -1.71978400

C -4.59373900 0.14446500 -0.68852800

C -3.25695100 0.02600700 1.88969200

H -4.32611100 -0.15309700 2.04472500

H -2.72438800 -0.20771700 2.81628100

H -3.10274900 1.08631000 1.66617100

H -4.71586300 1.01455400 -0.04008700

H -5.29941000 -0.63402400 -0.37615200

H -4.84453900 0.44366600 -1.71074500

H -4.00477100 -2.54142700 1.05505900

H -3.68072500 -2.26083600 -1.61462800

H -2.54003200 -2.55716200 2.05662600

H -1.94627100 -1.84758800 -1.68242600

H -2.43663700 -2.95679300 0.33200800

H -3.09930900 -0.97774500 -2.70081700

In 2

0 1

C 3.00620900 -2.77596300 -1.68084900

C 1.90621800 -1.98556800 -1.35141800

C 1.86809100 -1.34217200 -0.11623300

C 2.94457500 -1.47973200 0.78589900

C 4.02720900 -2.28163100 0.43362900

C 4.06692200 -2.93494600 -0.79485800

H 3.02741600 -3.27183100 -2.64680100

H 1.08310700 -1.86362800 -2.04328400

C 2.89006200 -0.72954000 2.03918400

H 4.85028900 -2.38294200 1.13684700

H 4.91703400 -3.55529600 -1.05812300

C 1.97016600 0.21897700 2.23205900

C 0.95107400 0.56152700 1.17449300

H 3.64388000 -0.93637700 2.79472700

H 1.95802200 0.82359000 3.13344300

N 0.74461900 -0.63284500 0.33761200

O -0.12669100 -0.33808200 -0.73033200

O -2.41555800 -0.17245600 -1.34549800

O -1.94674500 -0.62818000 0.86099200

B -1.45306500 -0.39423200 -0.39708300

C 1.32133700 1.81015600 0.38536500

C 0.36658800 2.80412100 0.17780500

C 0.67283400 3.94165700 -0.56489800

C 1.94320900 4.08699700 -1.11392600

C 2.90280700 3.09572100 -0.91405300

C 2.59663300 1.96561300 -0.16338800

H -0.62593300 2.68438900 0.60865000

H -0.07895500 4.71043400 -0.71552900

H 2.18778800 4.97066100 -1.69548300

H 3.89485200 3.20723300 -1.34120200

H 3.34821500 1.19784300 -0.00021300

C -3.66949500 -0.52530600 -0.72420400

C -3.35567100 -0.31752700 0.79515300

C -4.76438700 0.37158700 -1.27711700

C -3.51173600 1.13799600 1.23061400

C -4.10886700 -1.24167800 1.73667000

C -3.94727400 -1.98615200 -1.07133400

H -3.06409400 1.26048500 2.22111700

H -3.82808600 -1.02061300 2.77017400

H -4.56453900 1.43095400 1.28466700

H -4.50204700 1.42663500 -1.17818700

H -5.18948800 -1.09398800 1.63508000

H -4.91331500 0.15501400 -2.33848300

H -5.70934700 0.18974300 -0.75371200

H -4.92127700 -2.31054700 -0.69313600

H -3.93953600 -2.09570600 -2.15891400

H -3.17462100 -2.64026500 -0.65482100

H -3.87405500 -2.28856900 1.53560400

H -3.00044900 1.80951700 0.53242100

H -0.01895100 0.73924400 1.65443300

P

0 1

C -0.14781900 3.82234200 -1.00074900

C 0.10236300 2.47670800 -1.09041400

C 1.21293000 1.91375500 -0.40920200

C 2.06430300 2.76194000 0.34673500

C 1.78074600 4.14854000 0.41893100

C 0.69490700 4.66787300 -0.23823400

H -0.99980500 4.24855400 -1.52163300

H -0.52377200 1.81852500 -1.68428000

C 3.16726400 2.15985700 1.00245200

H 2.43712700 4.78763900 1.00380400

H 0.47897700 5.73000600 -0.18075700

C 3.36414300 0.81216700 0.89518300

C 2.45258000 0.03368800 0.12478200

H 3.83568700 2.77799300 1.59681600

H 4.17938100 0.31831600 1.41239100

H 0.15652600 -0.33137700 -1.55634800

N 1.42844800 0.57097100 -0.50608600

O -0.69124300 -0.62579800 -1.96583400

O -1.46213300 -0.30888700 0.29875800

O -2.99634600 -0.85699600 -1.32576300

B -1.67167500 -0.60242300 -1.04268800

C 2.61554700 -1.43912100 0.03957300

C 3.88396300 -2.01884300 -0.05376600

C 4.01987300 -3.40062600 -0.13702600

C 2.88997200 -4.21456800 -0.11646300

C 1.62400800 -3.64191500 -0.01260800

C 1.48392900 -2.26109800 0.06403000

H 4.76613700 -1.38515200 -0.09086900

H 5.00798800 -3.84155900 -0.22529000

H 2.99632700 -5.29319400 -0.18060000

H 0.74132500 -4.27353700 0.01103100

H 0.50333100 -1.80694500 0.17435200

C -2.76297100 -0.10072200 0.87558700

C -3.67775200 -0.95323400 -0.06426900

C -2.74283900 -0.54917200 2.32778900

C -3.70146700 -2.43063700 0.32582000

C -5.09408600 -0.42417800 -0.22352600

C -3.05896400 1.39575100 0.78258900

H -4.00744800 1.65033200 1.26577800

H -5.09401400 0.57785500 -0.65712400

H -5.60534000 -0.39213600 0.74494900

H -5.65938200 -1.08323600 -0.88850600

H -4.17070700 -2.99842400 -0.48195500

H -4.26722600 -2.59735100 1.24766000

H -2.68445700 -2.81175900 0.46581900

H -3.74618000 -0.49024600 2.76385800

H -2.37736800 -1.57392200 2.42087500

H -2.08044200 0.10335600 2.90377500

H -2.25216900 1.94574800 1.27517100

H -3.10125300 1.71822600 -0.26344600

TS 1

0 1

C -3.96446000 -2.21802600 -1.26046800

C -2.69626200 -2.03531700 -0.73914400

C -2.48765600 -1.00948100 0.19331000

C -3.54374900 -0.16071500 0.58399100

C -4.81981000 -0.38407200 0.04385800

C -5.03493200 -1.40068500 -0.86778000

H -4.12948000 -3.00884900 -1.98556500

H -1.85849800 -2.65567800 -1.03165700

C -3.25176500 0.92205600 1.49291200

H -5.63500400 0.26694800 0.34866500

H -6.02404000 -1.56231700 -1.28268700

C -1.99214700 1.15334400 1.91025100

C -0.88997200 0.32030100 1.44102000

H -4.07233700 1.55024700 1.82904000

H -1.74687400 1.97898700 2.56842800

H -0.04467900 0.18921000 2.11335800

N -1.24735900 -0.83104600 0.78062300

O -0.18963300 -1.38778600 0.13783500

O 1.86532200 -0.39107900 1.15236700

O 1.68851400 -0.70658200 -1.13560300

B 0.96588300 -0.43150500 0.03991600

C 0.10744000 1.18141500 0.06009100

C -0.65705300 1.43619800 -1.10256200

C -0.70378700 2.69786600 -1.67369400

C -0.00615300 3.75502700 -1.08298500

C 0.75141500 3.53969800 0.06784800

C 0.80428000 2.26861400 0.62461400

H -1.19512300 0.61309100 -1.56970800

H -1.27817900 2.86826700 -2.57943900

H -0.05193800 4.74642400 -1.52464000

H 1.29781400 4.36145000 0.52154700

H 1.40496200 2.08310400 1.51421700

C 3.08964800 -0.98091500 0.70782800

C 3.08010500 -0.65361800 -0.82178800

C 4.24565400 -0.36488400 1.48112900

C 3.58574300 0.75796300 -1.12520500

C 3.81626800 -1.66534400 -1.68921300

C 3.01061200 -2.48488400 0.97896400

H 4.22471400 0.72548500 1.41515600

H 4.17473800 -0.64613900 2.53627500

H 5.20660300 -0.72348400 1.09543700

H 3.94515600 -2.99559000 0.72483200

H 2.19251600 -2.93551900 0.40862800

H 4.66887000 0.83885400 -0.98558900

H 3.09231000 1.49752500 -0.48745300

H 3.34725500 0.99644800 -2.16576100

H 3.76202000 -1.35638500 -2.73737500

H 3.36649800 -2.65650800 -1.60309900

H 4.87276300 -1.72771400 -1.40422900

H 2.80789500 -2.63667400 2.04301600

TS 2

0 1

C 0.79963300 3.69471600 1.48206700

C 0.51619500 2.38061500 1.15154100

C 1.31762700 1.70804400 0.21926400

C 2.42126900 2.34740600 -0.37849500

C 2.69532800 3.67337200 -0.02264200

C 1.89431900 4.33949100 0.89278600

H 0.17911900 4.22365800 2.19815100

H -0.32320500 1.83782300 1.57629900

C 3.24306100 1.60395700 -1.31887100

H 3.54610200 4.17579600 -0.47511700

H 2.12019100 5.36866600 1.15511400

C 3.02830100 0.29650600 -1.51147900

C 1.91826400 -0.41682100 -0.83700000

H 4.03368200 2.13164900 -1.84445000

H 3.62850100 -0.27308000 -2.21461800

N 0.99820800 0.37265900 -0.04676300

O -0.28414500 0.50177200 -1.34599500

O -2.62401900 0.05756400 -1.58335300

O -1.74930800 0.02484900 0.54453000

B -1.49275500 0.21519200 -0.80517800

C 2.21010800 -1.73509900 -0.16083000

C 1.17957300 -2.39274400 0.52149400

C 1.41127300 -3.62244700 1.12365000

C 2.67219400 -4.21513300 1.05588600

C 3.70148100 -3.56031400 0.39027600

C 3.47317500 -2.32298000 -0.21072900

H 0.20510100 -1.91535900 0.59099500

H 0.60420300 -4.12268700 1.65076600

H 2.84952900 -5.17756600 1.52597100

H 4.69115500 -4.00469000 0.34238600

H 4.29345300 -1.81345500 -0.70672200

C -3.62992200 -0.51902700 -0.73433200

C -3.18060100 -0.03980500 0.68353000

C -4.99634000 -0.01860500 -1.17444100

C -3.66504800 1.37318900 1.00595700

C -3.52357500 -0.99207000 1.81770800

C -3.54285000 -2.03643700 -0.89419800

H -3.15447700 1.72396300 1.90762200

H -3.16959000 -0.57709200 2.76572700

H -4.74400700 1.40020200 1.18628100

H -5.02321100 1.07193600 -1.21886900

H -4.60766100 -1.13358400 1.88753900

H -5.22251800 -0.40586300 -2.17184800

H -5.77460600 -0.36624700 -0.48602800

H -4.32821000 -2.54813500 -0.32943800

H -3.65464100 -2.28366300 -1.95324300

H -2.56966800 -2.40930700 -0.55764600

H -3.04960800 -1.96512800 1.67341200

H -3.42842800 2.05952200 0.18646600

H 0.97410500 -0.63028200 -1.86383900

7

0 1

C -4.02874300 0.18726700 -0.00000500

C -2.89012500 0.98624700 -0.00001300

C -1.65208200 0.37232200 -0.00000600

C -1.55779000 -1.01599600 0.00001000

C -2.66814400 -1.84000000 0.00001900

C -3.91180300 -1.20373500 0.00001100

H -4.99831000 0.67209900 -0.00001100

H -2.56894000 -2.91862400 0.00003200

H -4.81466400 -1.80475100 0.00001800

O -0.40108200 0.92419900 -0.00001000

O -0.23124300 -1.36024200 0.00001600

B 0.46964600 -0.15958600 -0.00000700

C 2.00721500 -0.04585900 -0.00000100

C 2.62867200 1.20987400 -0.00000700

C 4.01522100 1.31453600 -0.00000400

C 4.79748300 0.16090900 0.00000500

C 4.19421200 -1.09538200 0.00001200

C 2.80744500 -1.19638800 0.00001000

H 2.01566700 2.10727100 -0.00001500

H 4.48789900 2.29203800 -0.00001000

H 4.80586800 -1.99239700 0.00001900

H 2.33341500 -2.17454600 0.00001500

H 5.88058300 0.24142400 0.00000700

F -2.98672500 2.31788800 -0.00002800

In 1

0 1

C -2.59550300 2.38366300 -0.38330500

C -1.60285400 1.53343200 -0.79962100

C -0.26177000 1.93174100 -0.63177000

C 0.07184500 3.19805500 -0.09389700

C -0.98696900 4.04936300 0.31414200

C -2.28974200 3.64630100 0.18021600

H -3.63144100 2.07702900 -0.48376000

H -1.81637500 0.56586100 -1.23499200

C 1.43557500 3.55834100 0.01758700

H -0.74085200 5.01969100 0.73513300

H -3.09586900 4.29676500 0.50281200

C 2.41116900 2.68970300 -0.39892000

C 2.04429000 1.43654500 -0.91222900

H 1.69353700 4.52875200 0.43178500

H 3.46454100 2.93119300 -0.33137600

H 2.74825400 0.68131300 -1.24007200

N 0.76756500 1.09056000 -1.00695500

O 0.45870200 -0.12777700 -1.46370700

C -3.95139700 -1.83605500 0.56331100

C -2.85820400 -1.08794100 0.99992600

C -1.60359400 -1.34268700 0.48409300

C -1.44497100 -2.32453500 -0.50458600

C -2.51083100 -3.08295300 -0.95702900

C -3.76990900 -2.82424300 -0.40047000

H -4.92647800 -1.62871700 0.99002600

H -2.36484500 -3.84119900 -1.71748700

H -4.62685800 -3.40229400 -0.73059000

O -0.42532400 -0.73553900 0.76366900

O -0.14892100 -2.37824200 -0.89469200

B 0.49057500 -1.24326600 -0.26052300

C 2.00735000 -1.38035300 0.19240000

C 2.47079300 -0.78389400 1.37042900

C 3.82644600 -0.78974600 1.69975600

C 4.74441000 -1.40287300 0.85146100

C 4.30070900 -2.01757300 -0.32009000

C 2.94627500 -2.00239500 -0.64215600

H 1.75217700 -0.30819700 2.03471100

H 4.16643600 -0.32003000 2.61891800

H 5.01311100 -2.50746400 -0.97832600

H 2.60363200 -2.47506300 -1.56045400

H 5.80104100 -1.41039000 1.10396400

F -3.02668900 -0.11152600 1.91037400

In 2

0 1

C -4.45505800 -2.41656500 0.14374000

C -3.18961900 -1.91943900 -0.16229800

C -2.93621500 -0.55667100 -0.03288800

C -3.95632000 0.31381800 0.39761200

C -5.20794300 -0.21011400 0.71200600

C -5.46699900 -1.57149600 0.58721200

H -4.64410500 -3.47996200 0.03307300

H -2.40470400 -2.58127100 -0.50493000

C -3.66189400 1.74413100 0.46872600

H -5.98724600 0.46914400 1.04838500

H -6.44761400 -1.96665200 0.83041400

C -2.55216100 2.23924400 -0.08121100

C -1.56012000 1.35052700 -0.79208000

H -4.38903500 2.39625200 0.94567200

H -2.33960300 3.30401500 -0.08288800

N -1.64574200 -0.00792700 -0.21217100

O -0.86235400 -0.86964900 -1.02019600

C 4.59704200 -0.97423400 1.05697000

C 3.29411100 -0.64629200 1.42032600

C 2.27166100 -0.92423300 0.53663900

C 2.54952900 -1.49429100 -0.70296600

C 3.82953100 -1.83393100 -1.09597200

C 4.85292800 -1.56236300 -0.18198800

H 5.39754800 -0.75882700 1.75565000

H 4.02065100 -2.27711900 -2.06585800

H 5.87627600 -1.80984200 -0.44295500

O 0.93369400 -0.67277200 0.65302400

O 1.37743800 -1.59876600 -1.41019900

B 0.41844000 -1.02899600 -0.58194000

C -0.12851000 1.82878300 -0.63984800

C 0.32930000 2.28149800 0.59889000

C 1.67750800 2.56064800 0.79150600

C 2.58292800 2.38809000 -0.25495300

C 2.13337000 1.94591400 -1.49575800

C 0.77895000 1.67301900 -1.68762800

H -0.37268500 2.36751100 1.42426100

H 2.02866900 2.88885900 1.76481200

H 2.83572700 1.80202400 -2.31100900

H 0.42740400 1.30265500 -2.64804200

H 3.63945400 2.58396400 -0.09809100

F 3.03449800 -0.05608100 2.59086900

H -1.80555800 1.29768300 -1.86866400

P

0 1

C -3.81258900 -3.28363000 0.18874100

C -2.82070300 -2.34546900 0.05468100

C -3.14275700 -0.96358300 0.09280700

C -4.49755300 -0.57320400 0.26114600

C -5.49866000 -1.56664300 0.39727700

C -5.16294300 -2.89559300 0.36365700

H -3.56139300 -4.33928500 0.15881100

H -1.78412500 -2.63067100 -0.09234400

C -4.77706900 0.81567900 0.29033700

H -6.53133000 -1.25430100 0.52877700

H -5.93068400 -3.65532400 0.46963600

C -3.75692500 1.71449800 0.15934900

C -2.42422200 1.23954400 -0.00613800

H -5.80224700 1.14993500 0.42990800

H -3.93829500 2.78215800 0.21037700

H -0.52197500 -0.78875300 -0.53378600

N -2.13713400 -0.04836700 -0.03729000

O 0.12473400 -1.46386400 -0.86260000

C 5.67634500 -0.40234800 0.63968400

C 4.38504500 0.09989600 0.76985900

C 3.33966500 -0.58985100 0.19249000

C 3.57815900 -1.76358900 -0.51921900

C 4.84709500 -2.29106200 -0.66795300

C 5.89481900 -1.58326400 -0.06947600

H 6.49327800 0.14259300 1.09880700

H 5.01224700 -3.20636800 -1.22342100

H 6.90780900 -1.96024500 -0.16009400

O 2.00667200 -0.29732600 0.18330000

O 2.39017100 -2.23575900 -1.00010800

B 1.41776800 -1.32476200 -0.57298400

C -1.29858200 2.19808200 -0.12754800

C -0.05075900 1.86368900 0.40285900

C 1.02687400 2.73345600 0.28351400

C 0.86007400 3.95822500 -0.35841200

C -0.38334500 4.30458700 -0.88408800

C -1.45865900 3.43028900 -0.77047500

H 0.07296700 0.91983800 0.92192200

H 1.99115500 2.44365200 0.68924000

H -0.51358700 5.25448800 -1.39338900

H -2.41651400 3.69271700 -1.21139700

H 1.69794700 4.64222900 -0.45282200

F 4.15370800 1.23856200 1.44027200

TS 1

0 1

C -4.38182600 -2.15812600 -1.06562500

C -3.08338900 -2.03256500 -0.60423900

C -2.77307000 -0.97521000 0.26090900

C -3.75517600 -0.03948600 0.64544500

C -5.06422600 -0.20634400 0.16785600

C -5.38058000 -1.25307000 -0.67818300

H -4.62757900 -2.97566500 -1.73609900

H -2.30265500 -2.72520000 -0.89258000

C -3.35681500 1.06732800 1.48280100

H -5.82306000 0.51114400 0.46891800

H -6.39438900 -1.37242300 -1.04461000

C -2.06950700 1.23857900 1.84217100

C -1.04287700 0.31031100 1.38246600

H -4.12123800 1.76388700 1.81646100

H -1.74759400 2.07752100 2.44822100

H -0.18958100 0.15458200 2.04055600

N -1.50254000 -0.84522900 0.79484100

O -0.50445800 -1.51016500 0.14777000

C 5.22233300 -0.71530200 0.11804000

C 4.11305100 -0.62585800 0.95612900

C 2.84570300 -0.71523800 0.41582200

C 2.68746300 -0.88090300 -0.96433500

C 3.76878500 -0.97542800 -1.82207000

C 5.04443500 -0.88990900 -1.25248100

H 6.21047200 -0.64229600 0.55813000

H 3.62143200 -1.10575600 -2.88777300

H 5.91806900 -0.95464500 -1.89258600

O 1.64213100 -0.66626400 1.03764300

O 1.36525100 -0.92618800 -1.26630500

B 0.66737600 -0.63933300 -0.04673000

C -0.01603600 1.01874600 -0.06511400

C 0.85177000 2.02942700 0.40086600

C 0.90465700 3.27892000 -0.20345300

C 0.08459700 3.55078300 -1.29647400

C -0.78246000 2.56948100 -1.78957500

C -0.83489800 1.32884900 -1.17965500

H 1.49222400 1.80819800 1.25299500

H 1.58443300 4.03855700 0.17014300

H -1.40885400 2.78437400 -2.65000500

H -1.50675900 0.56511300 -1.56815300

H 0.12225400 4.52659400 -1.77207600

F 4.27097100 -0.45218800 2.27750500

TS 2

0 1

C 0.40401100 3.42191600 1.64759100

C 0.32076400 2.10838100 1.22030600

C 1.21010700 1.63629400 0.24245000

C 2.20253300 2.48047800 -0.29942600

C 2.26873000 3.80427700 0.14951900

C 1.37959900 4.26915000 1.10749600

H -0.28304300 3.79439600 2.39996400

H -0.42287500 1.42039600 1.60785800

C 3.13608900 1.93825500 -1.27023500

H 3.02944200 4.46413100 -0.25851800

H 1.44479300 5.29931100 1.44451600

C 3.15341600 0.62164000 -1.51716400

C 2.17939500 -0.29676000 -0.88428600

H 3.82754300 2.61780500 -1.76007900

H 3.85627800 0.18901800 -2.22308100

N 1.09605400 0.29534900 -0.12803600

O -0.07355300 0.33703700 -1.54785400

C -5.32008100 -0.78385500 0.79519400

C -4.00611900 -0.47088000 1.13211900

C -3.08071100 -0.30683000 0.12133300

C -3.46422500 -0.44644800 -1.21062400

C -4.75920500 -0.75717500 -1.58035700

C -5.68330000 -0.92421500 -0.54373800

H -6.04215000 -0.91198900 1.59349900

H -5.03436200 -0.86103200 -2.62299700

H -6.71260400 -1.16742800 -0.78478500

O -1.75142200 -0.00425400 0.20113700

O -2.37625800 -0.22574100 -2.00850600

B -1.31596400 0.05710700 -1.13423100

C 2.70480900 -1.53015400 -0.19122900

C 4.07235500 -1.77842800 -0.08550800

C 4.53214200 -2.93542100 0.54215700

C 3.62943900 -3.84502600 1.07988200

C 2.26016500 -3.59238400 0.99083000

C 1.80080300 -2.44459300 0.35996300

H 4.78691900 -1.06232100 -0.47986600

H 5.60004100 -3.11662400 0.61758400

H 1.54861900 -4.29471700 1.41418200

H 0.73656200 -2.23457700 0.29887700

H 3.98744200 -4.74438300 1.57145300

F -3.64168100 -0.32691300 2.41182400

H 1.32553500 -0.66841400 -1.95346800

8

0 1

C 4.67350700 0.69744200 0.00264500

C 3.48042500 1.42808600 0.00172900

C 2.30987000 0.69655300 0.00082900

C 2.30982300 -0.69685000 0.00083600

C 3.48033700 -1.42844700 0.00174500

C 4.67346300 -0.69786900 0.00265400

H 5.61871100 1.23018800 0.00336900

H 3.46530800 2.51194800 0.00170500

H 3.46517300 -2.51230800 0.00173100

H 5.61863800 -1.23066700 0.00338500

O 1.01326000 1.14498500 -0.00020200

O 1.01315000 -1.14518500 -0.00019600

B 0.22622500 -0.00007200 -0.00088200

C -1.31491700 0.00023200 -0.00169500

C -2.03261100 1.20278800 -0.00441400

C -3.42234100 1.20255100 -0.00896700

C -4.13676100 0.00159300 -0.00847600

C -3.42297700 -1.20084500 -0.00903200

C -2.03412300 -1.20239500 -0.00441600

H -1.49213800 2.14597200 -0.00664200

H -3.96541800 2.14443900 -0.01489500

H -3.96724200 -2.14220900 -0.01502200

H -1.49423300 -2.14591700 -0.00663900

C -5.64351900 -0.00105400 0.01769900

H -6.01368700 -0.10149800 1.04429400

H -6.04877200 -0.83673300 -0.55987500

H -6.04980500 0.92802700 -0.39064800

In 1

0 1

C -3.72968200 -3.37408200 -0.02220000

C -2.51930700 -3.40954000 -0.73236500

C -1.53793700 -2.50739000 -0.37056100

C -1.74437500 -1.59209100 0.67438500

C -2.93545700 -1.54672600 1.37153900

C -3.93526600 -2.46222400 1.00713600

H -4.51788500 -4.07277100 -0.28518300

H -2.34932800 -4.11563200 -1.53789900

H -3.07744700 -0.82797900 2.17219200

H -4.88072300 -2.45683700 1.54071400

O -0.29813500 -2.35127600 -0.89846300

O -0.64468900 -0.81047300 0.83855400

B 0.23166000 -1.15743700 -0.27691000

C 1.78833800 -1.07979500 0.03464800

C 2.73774600 -1.50307700 -0.90653700

C 4.10005000 -1.32540200 -0.69055600

C 4.56771900 -0.71517200 0.47958100

C 3.62978000 -0.29517000 1.42250800

C 2.26452400 -0.47870100 1.20357400

H 2.39574900 -1.97141200 -1.82742800

H 4.81783200 -1.66502900 -1.43494500

H 3.97419200 0.17841000 2.33986800

H 1.54799700 -0.14483500 1.95115100

C 6.04684300 -0.54990200 0.72312900

C -3.36059700 1.99725100 -0.09182500

C -2.28423900 1.29638900 -0.57434900

C -1.00908100 1.89220500 -0.50570800

C -0.82866900 3.19600100 0.01653700

C -1.97002300 3.88544500 0.49989800

C -3.20645200 3.29656300 0.45060600

H -4.34492900 1.54165700 -0.12488400

H -2.38349400 0.30143700 -0.98851400

C 0.47217900 3.75299300 0.03629600

H -1.84007500 4.88324100 0.90819200

H -4.07612200 3.82657000 0.82501400

C 1.53163800 3.03613600 -0.45613400

C 1.31658000 1.74488000 -0.96226400

H 0.61372400 4.75081500 0.44101200

H 2.54047700 3.42953500 -0.45972400

H 2.09802900 1.10546200 -1.35423200

N 0.10116400 1.21457700 -0.97182400

O -0.06439100 -0.02469500 -1.43846400

H 6.57373800 -0.26822600 -0.19374900

H 6.24172600 0.21638700 1.47880700

H 6.49193800 -1.48564500 1.07986200

In 2

0 1

C 4.67875600 -2.01030200 0.14639500

C 3.70679500 -2.09600800 -0.85971500

C 2.43376400 -1.68491300 -0.52562200

C 2.12497900 -1.20015300 0.74571200

C 3.07227800 -1.10888600 1.74346900

C 4.36833900 -1.53050400 1.41810900

H 5.69383900 -2.32543300 -0.07212100

H 3.93403700 -2.46656200 -1.85287500

H 2.81556000 -0.72493300 2.72434900

H 5.14619600 -1.47681200 2.17302100

O 1.30779600 -1.64801500 -1.31077800

O 0.79955900 -0.85046600 0.78974100

B 0.33566700 -1.08977800 -0.49155200

C -0.08533900 1.77721000 -0.53092000

C 0.83593200 1.55700500 -1.55560100

C 2.20011300 1.70332400 -1.32344800

C 2.67579300 2.09084600 -0.06859800

C 1.74451800 2.35644800 0.93818700

C 0.38196400 2.19339600 0.71499200

H 0.48393000 1.21843900 -2.52745700

H 2.90820700 1.49336800 -2.12168600

H 2.09630600 2.66479200 1.91963200

H -0.32657600 2.34278800 1.52584200

C 4.15726000 2.16103600 0.19427000

C -4.61727200 -2.27289800 0.03650300

C -3.32229600 -1.82687800 -0.22094400

C -3.00993000 -0.48174100 -0.04262800

C -4.00037100 0.42216800 0.38965200

C -5.28269000 -0.05187800 0.65529000

C -5.60101100 -1.39517500 0.48037300

H -4.85199900 -3.32237800 -0.11306700

H -2.55940500 -2.51355600 -0.56466600

C -3.64238000 1.83428500 0.51488400

H -6.03859500 0.65231400 0.99394900

H -6.60500000 -1.75127200 0.68554600

C -2.49844900 2.29460800 0.00606500

C -1.53620300 1.38233900 -0.71495900

H -4.35028100 2.50347900 0.99724000

H -2.23734400 3.34795800 0.04327700

N -1.69374400 0.01388300 -0.17239400

O -0.91958500 -0.85776300 -0.97691400

H 4.57846600 1.14986200 0.24419900

H 4.37051100 2.66096400 1.14277700

H 4.67875800 2.69970700 -0.60274100

H -1.76818400 1.36894600 -1.79587700

P

0 1

C -5.31700300 -2.37615000 0.84904200

C -4.57780600 -2.57166600 -0.32471800

C -3.40934200 -1.84909900 -0.45079900

C -2.98172600 -0.96448900 0.54148300

C -3.70062900 -0.76537200 1.70124600

C -4.88869000 -1.49444900 1.83924700

H -6.24314100 -2.92453500 0.98764300

H -4.89950900 -3.25496000 -1.10255500

H -3.35339400 -0.07531700 2.46196500

H -5.48547300 -1.36824900 2.73685300

O -2.50692300 -1.84925100 -1.48085700

O -1.80178900 -0.38555200 0.15516300

B -1.51686400 -0.94191100 -1.09976300

C 2.71002600 -0.37076000 0.19501000

C 2.67312400 -1.08707000 -1.00752700

C 3.25142700 -2.34485300 -1.09359400

C 3.87813700 -2.93135700 0.01095100

C 3.90810600 -2.21551600 1.20781500

C 3.33530500 -0.95168200 1.30110500

H 2.19836500 -0.64778700 -1.87876300

H 3.21897100 -2.88412900 -2.03700500

H 4.37992300 -2.65587000 2.08230900

H 3.34990000 -0.42961800 2.25367700

C 4.48795500 -4.30495800 -0.09578400

C -1.30880900 3.90282100 -1.22523600

C -0.68033100 2.68442500 -1.25815300

C 0.44368700 2.44521700 -0.42667800

C 0.90343900 3.47394800 0.43566900

C 0.23348700 4.72208800 0.44699100

C -0.85032100 4.93193200 -0.36686400

H -2.16860900 4.08428300 -1.86252200

H -1.01618700 1.88441500 -1.91061100

C 2.03219500 3.18609700 1.24330400

H 0.59397500 5.50448700 1.10962900

H -1.36310400 5.88843000 -0.35646500

C 2.62209800 1.95595400 1.17342300

C 2.09075900 0.97360400 0.28775100

H 2.42372600 3.95515100 1.90459500

H 3.50459800 1.72516300 1.75884600

H 0.15024500 -0.00256400 -1.37910500

N 1.04928800 1.22507300 -0.48105900

O -0.45536000 -0.63530000 -1.85187600

H 3.71295600 -5.06625000 -0.23424100

H 5.05327300 -4.56053900 0.80384400

H 5.16484600 -4.36923900 -0.95340700

TS 1

0 1

C 5.37363700 -1.18178600 0.45614400

C 4.22440500 -1.17546000 1.26054900

C 3.00375100 -1.10819100 0.61929800

C 2.91232000 -1.04687400 -0.77797100

C 4.03901900 -1.05413300 -1.57536600

C 5.28251200 -1.12232300 -0.93093400

H 6.34976900 -1.23574800 0.92786400

H 4.28130700 -1.22774300 2.34256100

H 3.95273200 -1.00748300 -2.65540400

H 6.18870500 -1.12757500 -1.52833200

O 1.75884400 -1.09591000 1.16649000

O 1.60981800 -0.98690800 -1.15984300

B 0.84897200 -0.87735800 0.04929900

C 0.16671800 0.75500700 0.25056900

C -0.59465700 1.23686000 -0.84599400

C -0.53388500 2.55686200 -1.24359800

C 0.28125200 3.47614400 -0.56146300

C 1.03848100 3.02329600 0.52110000

C 0.98230100 1.69331000 0.91568900

H -1.22613200 0.54101800 -1.39573500

H -1.11749400 2.89673200 -2.09613200

H 1.68011000 3.72214600 1.05185800

H 1.58267600 1.35323900 1.75791800

C 0.34297400 4.91033400 -1.01162800

C -4.14456700 -2.12328700 -1.49520600

C -2.87613500 -2.10290900 -0.94273200

C -2.60865500 -1.21124400 0.10445300

C -3.60453500 -0.33309600 0.58124700

C -4.88315600 -0.39247400 0.00624700

C -5.15707900 -1.27660900 -1.02058000

H -4.35578300 -2.81106700 -2.30809400

H -2.08511500 -2.75226800 -1.29650200

C -3.24847200 0.61399100 1.61125300

H -5.65143300 0.28074400 0.37728600

H -6.14781700 -1.31404300 -1.46053900

C -1.98329500 0.70085700 2.06536200

C -0.94005900 -0.15696400 1.51633300

H -4.02565100 1.26045200 2.00983300

H -1.68911300 1.42274300 2.81860900

H -0.12379100 -0.42936300 2.18285400

N -1.37127800 -1.19591400 0.72519500

O -0.33988000 -1.76083400 0.03655400

H 0.92021100 5.52384900 -0.31588400

H 0.81388500 4.98476000 -1.99812000

H -0.66048500 5.33913700 -1.09912900

TS 2

0 1

C -5.73639500 -1.63368000 -0.13748900

C -4.97235100 -1.16322700 -1.21309700

C -3.73382400 -0.63536000 -0.91207700

C -3.26117100 -0.57131000 0.39949600

C -4.00444000 -1.03183100 1.46618800

C -5.26374000 -1.56999700 1.17165500

H -6.71679700 -2.05710000 -0.33035000

H -5.32708000 -1.20693600 -2.23660700

H -3.62282300 -0.97696900 2.47964200

H -5.88162400 -1.94367400 1.98165800

O -2.79669200 -0.11454800 -1.76130200

O -2.01081600 -0.00858100 0.40505000

B -1.72547400 0.27441800 -0.94314800

C 2.33271800 -1.02080200 -0.41159500

C 1.46983100 -1.97603300 0.13877200

C 1.96612900 -3.18029600 0.61159000

C 3.33438000 -3.47454900 0.55327500

C 4.18661300 -2.51474300 0.01505700

C 3.69600400 -1.29717500 -0.45739800

H 0.40851000 -1.75229400 0.20570900

H 1.28138000 -3.91182800 1.03441600

H 5.25465200 -2.71260700 -0.02958300

H 4.39155200 -0.56112000 -0.84905300

C 3.85605300 -4.79018700 1.07172200

C -0.05790900 3.77753800 1.84556800

C -0.09743300 2.48439600 1.35937900

C 0.78773100 2.09327300 0.34078200

C 1.72688800 3.00552100 -0.18898600

C 1.75159500 4.30863100 0.32329100

C 0.87162600 4.68926200 1.32404200

H -0.74119300 4.08807300 2.62898700

H -0.80409800 1.74611200 1.72528900

C 2.64416100 2.55395600 -1.21718100

H 2.47190100 5.01874000 -0.07341500

H 0.90429600 5.70396900 1.70916700

C 2.68688900 1.25622000 -1.54964900

C 1.76389900 0.27267000 -0.94234200

H 3.29778300 3.28324000 -1.68681000

H 3.36925100 0.89077000 -2.31116600

N 0.72338800 0.77007700 -0.07714000

O -0.59704300 0.81838300 -1.41450100

H 4.93437500 -4.87883100 0.91671400

H 3.37148700 -5.63222200 0.56682900

H 3.65953000 -4.89686200 2.14379700

H 0.86545100 -0.01879400 -1.99950600

9

0 1

C 5.07171800 0.69776700 0.00000000

C 3.87909100 1.42872100 0.00000100

C 2.70898500 0.69654000 0.00000200

C 2.70898500 -0.69654000 0.00000300

C 3.87909000 -1.42872200 -0.00000100

C 5.07171700 -0.69776800 -0.00000300

H 6.01695100 1.23033400 0.00000000

H 3.86403600 2.51253900 0.00000300

H 3.86403400 -2.51254000 -0.00000400

H 6.01695000 -1.23033700 -0.00000600

O 1.41102400 1.14488300 0.00000500

O 1.41102400 -1.14488200 -0.00000100

B 0.62780700 0.00000100 0.00001000

C -0.91588000 0.00000100 0.00000500

C -1.63106400 1.20423300 0.00002300

C -3.02095500 1.21460400 0.00002000

C -3.69987900 0.00000000 -0.00000200

C -3.02095400 -1.21460400 -0.00002100

C -1.63106300 -1.20423200 -0.00001700

H -1.09035000 2.14675700 0.00004000

H -3.57771800 2.14528700 0.00003400

H -3.57771600 -2.14528700 -0.00003800

H -1.09034900 -2.14675500 -0.00003100

Cl -5.44352900 -0.00000100 -0.00000800

In 1

0 1

C -3.70344600 1.87258000 -0.02823600

C -2.60880000 1.22039800 -0.53736000

C -1.35993500 1.87149400 -0.49485900

C -1.22485900 3.18119400 0.02774700

C -2.38390500 3.81820800 0.54019500

C -3.59406400 3.17573600 0.51602300

H -4.66741300 1.37441600 -0.04084700

H -2.67497500 0.22352700 -0.95381600

C 0.04921300 3.79640100 0.01771500

H -2.28812900 4.81961300 0.94900700

H -4.47740800 3.66542000 0.91243100

C 1.12818600 3.13017800 -0.50371100

C 0.95815900 1.83219800 -1.00845100

H 0.15563200 4.79882200 0.42171700

H 2.11729100 3.57004900 -0.53335800

H 1.75729900 1.23114900 -1.42478500

N -0.23139000 1.24657900 -0.98861600

O -0.35165200 0.00270700 -1.46083000

C -4.06104600 -2.60450200 1.06944200

C -3.08751700 -1.65407900 1.41456000

C -1.91719900 -1.64641300 0.68203400

C -1.70615400 -2.54262900 -0.37791400

C -2.66149500 -3.47925200 -0.72097400

C -3.85069400 -3.49761500 0.02468300

H -4.98984100 -2.64143100 1.63019400

H -3.23325800 -0.94935100 2.22685600

H -2.48789100 -4.17040900 -1.53856900

H -4.61847200 -4.22432800 -0.22217000

O -0.84385500 -0.82259000 0.82226300

O -0.48841200 -2.33223300 -0.94011900

B 0.00824500 -1.12298000 -0.32354800

C 1.57164400 -0.99890900 -0.04640100

C 2.05228500 -0.42090500 1.13291300

C 3.41352700 -0.20076200 1.34000600

C 4.30935200 -0.57133300 0.34538100

C 3.87342400 -1.16457700 -0.83659200

C 2.50912100 -1.37093600 -1.01918300

H 1.34189500 -0.13624700 1.90562100

H 3.78046200 0.24781200 2.25754200

H 4.59588100 -1.45717300 -1.59171900

H 2.16067900 -1.82646700 -1.94358900

Cl 6.02019600 -0.28814500 0.58181900

In 2

0 1

C 4.91535000 -2.09265500 -0.20471100

C 3.60012900 -1.73541400 0.08611600

C 3.21745700 -0.39922200 0.00843700

C 4.15573000 0.58522900 -0.35573400

C 5.46066800 0.20032100 -0.65619100

C 5.84945500 -1.13346000 -0.58207200

H 5.20540400 -3.13662400 -0.13581900

H 2.87603300 -2.48525700 0.37789100

C 3.72343800 1.98156900 -0.37225300

H 6.17778900 0.96656300 -0.94017000

H 6.86981400 -1.41917600 -0.81452500

C 2.55481300 2.34159400 0.16116800

C 1.63408400 1.32917200 0.79770000

H 4.39779800 2.72287600 -0.79304200

H 2.24166000 3.38040300 0.20535300

H 1.84020800 1.25977600 1.88155200

N 1.87438100 0.00888500 0.17636700

O 1.16708400 -0.95171400 0.93849100

C -4.14327600 -1.80516700 -1.33922200

C -2.89547400 -1.26309500 -1.67038400

C -1.90202600 -1.38068800 -0.72171800

C -2.12351600 -1.99964000 0.50818400

C -3.34701100 -2.53853700 0.84493500

C -4.36345600 -2.42951500 -0.11263900

H -4.95662700 -1.72989500 -2.05326900

H -2.71141600 -0.76736900 -2.61680800

H -3.50495500 -3.01549700 1.80553300

H -5.34442200 -2.83622100 0.10984600

O -0.60370300 -0.93189600 -0.77845100

O -0.97217800 -1.94325600 1.25846100

B -0.07727400 -1.24859900 0.45946500

C 0.16694600 1.65764100 0.59907200

C -0.76690100 1.34305200 1.58537000

C -2.13349100 1.45629300 1.33801500

C -2.55536500 1.90823900 0.09350000

C -1.64062500 2.25536000 -0.89661200

C -0.28290700 2.12046300 -0.63814900

H -0.42602600 0.96415500 2.54590000

H -2.86322700 1.18515300 2.09331200

H -1.99542800 2.60326600 -1.86070200

H 0.44032000 2.33606200 -1.42020000

Cl -4.26205700 2.02107400 -0.24127300

P

0 1

C -4.11044100 -3.20348600 -0.10669400

C -3.03418100 -2.35555800 -0.16903800

C -3.21785000 -0.96364200 0.03604000

C -4.52248900 -0.46460700 0.29208700

C -5.61322300 -1.36674300 0.35288000

C -5.41098900 -2.70911300 0.15922700

H -3.96718500 -4.26754300 -0.26640700

H -2.03404300 -2.71654800 -0.38750500

C -4.66101800 0.93339200 0.47587400

H -6.60695500 -0.97438400 0.55222400

H -6.24778500 -3.39866300 0.20461100

C -3.56060600 1.73990800 0.39780100

C -2.28819400 1.15715000 0.13736800

H -5.64386400 1.34844300 0.68525800

H -3.63463700 2.80928800 0.56120900

H -0.62234900 -0.94315400 -0.70305800

N -2.13066800 -0.14181000 -0.03006400

O -0.00442200 -1.53597200 -1.19878800

C 5.25930300 -1.87795700 1.30835700

C 4.00006200 -1.29047300 1.48809400

C 3.04821600 -1.56240600 0.52837500

C 3.31508600 -2.37891000 -0.57090800

C 4.55143700 -2.96208700 -0.75679100

C 5.52743000 -2.69433300 0.21155500

H 6.03835500 -1.69311400 2.04055500

H 3.77454100 -0.65695900 2.33896900

H 4.74841300 -3.59412400 -1.61526000

H 6.51346500 -3.13379600 0.10186000

O 1.75000600 -1.12211900 0.45722900

O 2.19730700 -2.47160300 -1.35425200

B 1.23217600 -1.68895400 -0.71934700

C -1.07427900 2.00497000 0.05689000

C 0.14972400 1.50161200 0.50450500

C 1.30946600 2.25921200 0.40990800

C 1.23724400 3.53984800 -0.12857500

C 0.02902500 4.06693600 -0.57396400

C -1.12318600 3.29548600 -0.47741300

H 0.19882000 0.51143300 0.94283500

H 2.25795700 1.85906100 0.75216800

H -0.00216400 5.06362700 -1.00007400

H -2.06062800 3.69448900 -0.85418500

Cl 2.68444200 4.50304300 -0.24900000

TS 1

0 1

C -4.29855400 -2.00430800 -1.61688100

C -3.03511300 -2.10146500 -1.06088400

C -2.71903800 -1.29887000 0.04325100

C -3.66038500 -0.39258100 0.57508200

C -4.93563100 -0.33078500 -0.00731400

C -5.25763000 -1.12582200 -1.09117200

H -4.54818300 -2.62197600 -2.47381000

H -2.28584100 -2.77686300 -1.45445600

C -3.25447900 0.45561600 1.66976400

H -5.66218100 0.36460200 0.40424700

H -6.24472800 -1.06769200 -1.53685400

C -1.99109300 0.42815100 2.13733300

C -0.99909800 -0.45177000 1.53282200

H -3.99240500 1.12202300 2.10795600

H -1.66087600 1.07444200 2.94231200

H -0.20334500 -0.81830000 2.17911100

N -1.48646200 -1.40117300 0.66654700

O -0.48769900 -1.97799900 -0.05873300

C 5.17700500 -1.42349000 -0.97088300

C 3.93779000 -1.28978200 -1.61214800

C 2.80882500 -1.33239700 -0.81896300

C 2.89428600 -1.50552700 0.56867500

C 4.11109700 -1.63683300 1.20750000

C 5.26228700 -1.59328500 0.40797300

H 6.08564400 -1.39237600 -1.56359600

H 3.85643100 -1.15558100 -2.68511800

H 4.16315300 -1.77385300 2.28225800

H 6.23615600 -1.69444000 0.87631100

O 1.50696400 -1.22335100 -1.19679700

O 1.64557700 -1.52006700 1.11110000

B 0.75248300 -1.18370500 0.01602300

C 0.16609000 0.49193200 0.34278300

C 1.05420500 1.31223000 1.06856400

C 1.22732900 2.65675900 0.77007500

C 0.49942200 3.20561300 -0.28105300

C -0.38642300 2.43437000 -1.03897600

C -0.54837400 1.09949700 -0.71941800

H 1.62241500 0.86869500 1.88408800

H 1.91598600 3.27739800 1.33321300

H -0.92613600 2.89008900 -1.86218700

H -1.22997600 0.49332900 -1.31338900

Cl 0.69899100 4.88970900 -0.66749300

TS 2

0 1

C 1.80928100 3.50810500 -1.61435800

C 1.16205200 2.32772800 -1.35889600

C 0.11197000 2.29002800 -0.39535600

C -0.25841800 3.47936700 0.31434700

C 0.42121300 4.67184400 0.02094400

C 1.42930500 4.68176600 -0.92323500

H 2.61922700 3.54830900 -2.33434100

H 1.44175200 1.38754100 -1.82200700

C -1.31682100 3.40643800 1.27810400

H 0.14885000 5.58198800 0.54685500

H 1.94832700 5.61186900 -1.13582000

C -1.95312700 2.23112400 1.46789200

C -1.53481600 1.02055200 0.74382300

H -1.58649500 4.29833200 1.83551000

H -2.73734100 2.12189100 2.21143600

H -0.86771800 0.47829200 1.51695600

N -0.51122400 1.11837400 -0.22700900

O 0.78731800 0.12712200 1.26376700

C 5.51020900 -2.37891000 -1.07440500

C 4.54711100 -1.38816600 -1.31223300

C 3.58042900 -1.20463800 -0.34492900

C 3.55560400 -1.97083600 0.82556700

C 4.50001400 -2.94820600 1.06757700

C 5.48669300 -3.14134900 0.08991200

H 6.28625100 -2.55143100 -1.81339100

H 4.55338600 -0.78698600 -2.21509300

H 4.47157600 -3.53551400 1.97872000

H 6.24548500 -3.90135100 0.24708400

O 2.54639200 -0.31826100 -0.33215900

O 2.50662400 -1.58683500 1.60330100

B 1.84881500 -0.54159100 0.89997800

C -2.59238000 0.00900000 0.35317400

C -3.92937700 0.36501900 0.20236500

C -4.87534000 -0.58972600 -0.16341000

C -4.46440200 -1.89828900 -0.37974000

C -3.12935100 -2.26990800 -0.23991200

C -2.19649100 -1.31057400 0.12877100

H -4.24264000 1.39414500 0.35613100

H -5.91874900 -0.32161100 -0.28738400

H -2.83303600 -3.29864300 -0.41307500

H -1.14794500 -1.57022000 0.25098900

Cl -5.64407400 -3.09974800 -0.83698200

10

0 1

C 5.06771400 0.69767100 0.13856900

C 3.87606400 1.42839900 0.08177800

C 2.70705700 0.69666500 0.02554900

C 2.70705600 -0.69666500 0.02554800

C 3.87606300 -1.42840000 0.08177400

C 5.06771400 -0.69767200 0.13856700

H 6.01197200 1.23018100 0.18397400

H 3.86094200 2.51224800 0.08110000

H 3.86094100 -2.51224900 0.08109300

H 6.01197200 -1.23018300 0.18397100

O 1.41152300 1.14511900 -0.03675400

O 1.41152200 -1.14511800 -0.03675700

B 0.62629400 0.00000000 -0.07640000

C -0.91315800 0.00000100 -0.14898200

C -1.62772900 1.20560700 -0.18350200

C -3.01547000 1.21199500 -0.24633600

C -3.70358800 0.00000100 -0.27968600

C -3.01547100 -1.21199300 -0.24633400

C -1.62772900 -1.20560600 -0.18350000

H -1.08452800 2.14678200 -0.16271900

H -3.58156400 2.13772500 -0.28328500

H -3.58156400 -2.13772300 -0.28328100

H -1.08452900 -2.14678100 -0.16271600

O -5.07350200 0.00000200 -0.36785400

C -5.71132800 -0.00000400 0.89868000

H -6.78557600 -0.00000300 0.70980800

H -5.43952400 -0.89240100 1.47611500

H -5.43952400 0.89239000 1.47612200

In 1

0 1

C -3.05772100 1.15155800 1.65651800

C -1.69690800 1.00335300 1.57258000

C -0.98615600 1.82107700 0.67110100

C -1.63615300 2.81726900 -0.09556600

C -3.04316700 2.94653100 0.03520900

C -3.73751700 2.12326400 0.88177500

H -3.62368300 0.50709500 2.32087000

H -1.15647100 0.25917900 2.14125700

C -0.86496800 3.62006400 -0.96898600

H -3.55252700 3.70319300 -0.55405200

H -4.81540200 2.21382400 0.96528800

C 0.48895500 3.42285900 -1.06659700

C 1.09541800 2.40573100 -0.31430600

H -1.35948100 4.38911000 -1.55516100

H 1.10943100 4.02262800 -1.72073000

H 2.14944100 2.16214700 -0.34503800

N 0.37445600 1.64940600 0.50344900

O 0.97706100 0.66032800 1.16248500

C 5.70563300 -1.06824600 0.41500700

C 4.55381900 -1.50364100 1.08839600

C 3.33079700 -1.15266400 0.55382800

C 3.24347000 -0.39266000 -0.62357600

C 4.37237800 0.03930300 -1.29042600

C 5.61884200 -0.31274100 -0.74858300

H 6.68131100 -1.32821200 0.81379500

H 4.60881300 -2.09284800 1.99732400

H 4.28931600 0.61577800 -2.20642000

H 6.52610300 0.00915400 -1.25017200

O 2.09077500 -1.45845500 1.01269100

O 1.93804000 -0.18747500 -0.95419900

B 1.19035800 -0.67779000 0.20004300

C -0.26169200 -1.24175200 -0.09892800

C -0.88921400 -2.12311400 0.79103500

C -2.22277200 -2.48756400 0.63532300

C -2.95490900 -1.96874600 -0.43260800

C -2.35045000 -1.11477500 -1.35054400

C -1.01412900 -0.76131200 -1.17746900

H -0.32024800 -2.51378300 1.63230900

H -2.71177700 -3.15744600 1.33791700

H -2.94244100 -0.73590600 -2.17865000

H -0.54284800 -0.08862200 -1.89310000

O -4.28924500 -2.27780400 -0.58396800

C -4.51029300 -3.59294800 -1.06088700

H -5.59097300 -3.72208300 -1.14254500

H -4.04807700 -3.73390500 -2.04597800

H -4.10609900 -4.34402300 -0.37112100

In 2

0 1

C 1.93464200 -3.44690100 -2.10600900

C 1.04619400 -2.47502500 -1.64806100

C 1.02432300 -2.15028000 -0.29442400

C 1.90393400 -2.78957600 0.60308900

C 2.77537600 -3.76284600 0.12002700

C 2.79712400 -4.09855500 -1.23076900

H 1.94569100 -3.69340200 -3.16343000

H 0.37438800 -1.97172800 -2.33130500

C 1.88889900 -2.36415000 2.00209400

H 3.44895400 -4.25254700 0.81909100

H 3.48168800 -4.85707300 -1.59532300

C 1.25074600 -1.25026500 2.37064800

C 0.52515900 -0.38953900 1.36638900

H 2.44468300 -2.95592800 2.72505300

H 1.28136100 -0.88776300 3.39321700

H -0.40048300 -0.01650200 1.82010900

N 0.07713900 -1.27288800 0.26833000

O -0.53906300 -0.50378900 -0.74607700

C -6.07972900 0.55661500 0.75557800

C -4.91351500 -0.04200700 1.24694500

C -3.81385400 -0.02026300 0.41539400

C -3.85216400 0.56348800 -0.84981800

C -4.99523300 1.15587900 -1.34459100

C -6.11907800 1.14132600 -0.50930200

H -6.97077600 0.56343600 1.37442800

H -4.86586100 -0.50205500 2.22733500

H -5.01265300 1.60626800 -2.33040700

H -7.04073300 1.59538300 -0.85806600

O -2.55505500 -0.52803600 0.64343400

O -2.62105500 0.43599800 -1.44779600

B -1.84969800 -0.23583100 -0.51375200

C 1.34013300 0.80705500 0.90403000

C 0.71612100 2.04606800 0.72564300

C 1.42005600 3.14448500 0.26256400

C 2.78003500 3.02111200 -0.04057900

C 3.42001900 1.79224600 0.13084400

C 2.69545100 0.69988400 0.60379800

H -0.34215100 2.15008100 0.95920400

H 0.94576700 4.11018100 0.12403400

H 4.47352200 1.67366500 -0.09337500

H 3.20199400 -0.25125400 0.74303400

O 3.39037500 4.14928900 -0.48796600

C 4.75634700 4.05923100 -0.82643400

H 4.92151800 3.32732200 -1.62633100

H 5.04803100 5.04975500 -1.17538300

H 5.36603800 3.78592300 0.04345000

P

0 1

C 5.28958300 -2.18195100 -0.19044100

C 3.99426300 -1.76471400 -0.36310600

C 3.64975500 -0.41046300 -0.12104600

C 4.65181700 0.49948400 0.30413000

C 5.98034300 0.03847100 0.47329500

C 6.29287600 -1.27514100 0.23086000

H 5.55190100 -3.21854100 -0.37767400

H 3.20954400 -2.44387600 -0.68367000

C 4.25501200 1.84064100 0.53948400

H 6.74216500 0.74188600 0.79918100

H 7.31121700 -1.62679100 0.36171400

C 2.95156800 2.20582400 0.35250300

C 2.00732300 1.22758600 -0.07471300

H 4.99864100 2.56698500 0.85857700

H 2.62458800 3.22960200 0.49900700

H 1.09795600 -1.29617100 -0.46032200

N 2.35333000 -0.02688400 -0.29438700

O 0.44029000 -1.99984400 -0.70163200

C -4.74559200 -0.56592600 1.55456900

C -3.37932800 -0.28680400 1.69184400

C -2.51310200 -1.00540500 0.89324800

C -2.97360300 -1.95261500 -0.02584800

C -4.31694400 -2.24130100 -0.16316500

C -5.20354700 -1.52531900 0.65268500

H -5.45925300 -0.02086500 2.16383200

H -3.00747900 0.46341900 2.38082800

H -4.65954600 -2.98377800 -0.87524300

H -6.26837900 -1.71984000 0.57419000

O -1.15036500 -0.93021200 0.82128400

O -1.91271900 -2.47367100 -0.71122300

B -0.78719900 -1.80672900 -0.21161400

C 0.58375300 1.57831800 -0.27014100

C -0.07785700 2.41319800 0.63914700

C -1.43918800 2.63281900 0.53553500

C -2.17331200 2.02287000 -0.48901900

C -1.51683100 1.23218900 -1.43742200

C -0.14740200 1.01655800 -1.31726100

H 0.47090200 2.85183500 1.46852100

H -1.97314300 3.24548500 1.25437600

H -2.06165400 0.76565600 -2.25035000

H 0.35958800 0.37837300 -2.03544400

O -3.50593700 2.24994500 -0.47169000

C -4.31028400 1.45729700 -1.32414100

H -5.34318400 1.69322400 -1.06857200

H -4.13128200 1.70182800 -2.37827700

H -4.12587200 0.38996300 -1.15180300

TS 1

0 1

C -4.21557000 -2.23854400 -1.48968100

C -2.95054200 -2.24970000 -0.92859200

C -2.66443500 -1.35923000 0.11462800

C -3.63896200 -0.44982900 0.57768500

C -4.91463600 -0.47734500 -0.00526100

C -5.20706800 -1.36079200 -1.02786200

H -4.44026600 -2.92532400 -2.29984400

H -2.17518600 -2.92263700 -1.27296800

C -3.26353200 0.49576800 1.60284100

H -5.66602800 0.21990700 0.35597100

H -6.19551100 -1.37278300 -1.47440400

C -1.99870400 0.55335300 2.06154700

C -0.97514400 -0.33460100 1.52149300

H -4.02555300 1.16530700 1.99249800

H -1.68907300 1.27357600 2.81029700

H -0.16908500 -0.62284000 2.19375400

N -1.43127500 -1.37623900 0.74431400

O -0.41032600 -1.97155000 0.06167100

C 5.21235800 -1.58081200 -0.94027900

C 3.96961400 -1.45923200 -1.57946700

C 2.84875900 -1.38092100 -0.77783000

C 2.94506800 -1.42449000 0.62031300

C 4.16457500 -1.54503700 1.25588200

C 5.30817500 -1.62288100 0.44667000

H 6.11374900 -1.64101100 -1.54210800

H 3.87991800 -1.42578200 -2.65975400

H 4.22450200 -1.58338900 2.33838900

H 6.28282600 -1.71926300 0.91477000

O 1.55000700 -1.25909800 -1.15565700

O 1.70748100 -1.33736000 1.17476400

B 0.79508700 -1.10141300 0.05668000

C 0.15104100 0.51883400 0.24401300

C -0.61816700 1.01485800 -0.84902900

C -0.57856800 2.33351900 -1.22884400

C 0.23964400 3.23976800 -0.52594600

C 1.02205900 2.79653300 0.54699600

C 0.96862000 1.45806300 0.90773500

H -1.24401200 0.32174300 -1.40793100

H -1.15402000 2.71068200 -2.06784500

H 1.66865500 3.47774600 1.08736500

H 1.57948400 1.10908400 1.73865600

O 0.20297600 4.51168000 -0.96547100

C 1.02370200 5.46530200 -0.31852900

H 2.08244800 5.19610300 -0.40311100

H 0.84501800 6.41035000 -0.82998700

H 0.75476900 5.56440400 0.73930400

TS 2

0 1

C -2.23446400 2.36649500 1.83818200

C -1.22443100 1.45769400 1.64528400

C -0.35022400 1.58862900 0.52691900

C -0.51965600 2.68033600 -0.38876400

C -1.55338000 3.59633200 -0.15481800

C -2.39344300 3.43655300 0.93254100

H -2.91753800 2.26195200 2.67380100

H -1.07749600 0.59868000 2.28953800

C 0.39305500 2.81045900 -1.48900800

H -1.69017900 4.42852300 -0.83884900

H -3.19470400 4.15195600 1.09303800

C 1.38226700 1.90670400 -1.62777400

C 1.49630200 0.75243700 -0.71398800

H 0.26703800 3.63433000 -2.18488000

H 2.07399900 1.94353100 -2.46453800

H 0.99983000 -0.07584000 -1.31805800

N 0.62528600 0.67748300 0.41018900

O -0.36152000 -0.99928300 -0.60566100

C -5.99346600 -1.60590900 0.79845800

C -4.74118200 -1.30497000 1.35168000

C -3.65527100 -1.32583000 0.49938900

C -3.79236800 -1.63009900 -0.86006800

C -5.02189000 -1.93071600 -1.41145900

C -6.13010600 -1.91099600 -0.55327900

H -6.87041000 -1.60412300 1.43805100

H -4.61848800 -1.07482000 2.40470400

H -5.11486200 -2.16798800 -2.46554600

H -7.11294800 -2.14016100 -0.95313400

O -2.34682300 -1.08504500 0.78157000

O -2.57877000 -1.57111600 -1.46840700

B -1.63825400 -1.22265300 -0.45663500

C 2.88455700 0.24080000 -0.39053400

C 3.02683900 -1.08558200 0.00704100

C 4.28100600 -1.60999200 0.30415000

C 5.41115700 -0.79425600 0.19829400

C 5.27165200 0.54141900 -0.18907700

C 4.01580200 1.05305200 -0.47852300

H 2.13533500 -1.70493200 0.07919300

H 4.36513200 -2.64723500 0.60599700

H 6.16322000 1.15645100 -0.24960100

H 3.91758300 2.09658600 -0.76721700

O 6.68094400 -1.20456900 0.45031600

C 6.86857300 -2.55112200 0.82691700

H 7.94161300 -2.67798800 0.97007400

H 6.34650300 -2.78036000 1.76373900

H 6.52200700 -3.23620100 0.04361600

11

0 1

C -4.87460100 0.85611200 -0.00000400

C -3.63616000 1.50615500 -0.00001300

C -2.51761400 0.69747500 -0.00000900

C -2.60993100 -0.69239000 0.00000600

C -3.82601400 -1.34528600 0.00001700

C -4.96737600 -0.53628900 0.00001100

H -5.78241500 1.45011000 -0.00000600

H -3.54874000 2.58652700 -0.00002400

H -3.88333000 -2.42769900 0.00003000

H -5.94607300 -1.00467100 0.00002000

O -1.19247200 1.05917400 -0.00001400

O -1.34389500 -1.22595400 0.00001100

B -0.48831800 -0.13498900 -0.00001500

C 1.05236800 -0.23403600 -0.00000600

C 1.83407700 0.93052800 -0.00001100

C 3.21148100 0.83364100 -0.00000600

C 3.82897800 -0.41427800 0.00000600

C 3.07667800 -1.57693600 0.00001300

C 1.68828300 -1.48092100 0.00000700

H 1.37833900 1.91605200 -0.00002200

H 3.59238400 -2.53099800 0.00002200

H 1.08842800 -2.38583000 0.00001100

F 5.16209700 -0.46649800 0.00001200

F 3.97933800 1.92683500 -0.00001200

In 1

0 1

C 3.54659800 1.94633600 -0.00510400

C 2.48902100 1.26480400 -0.55234600

C 1.22225900 1.88189400 -0.55516500

C 1.03331200 3.18765800 -0.04014300

C 2.15542400 3.85574000 0.51351200

C 3.38233400 3.24593000 0.53405000

H 4.52343400 1.47432600 0.01877900

H 2.59653300 0.26999300 -0.96490700

C -0.25576800 3.76793500 -0.09733600

H 2.01860500 4.85405900 0.91808000

H 4.23684600 3.75887500 0.96290700

C -1.29711800 3.07280900 -0.65664800

C -1.07458800 1.77880900 -1.15024700

H -0.40373700 4.76713700 0.30154500

H -2.29534300 3.48723000 -0.72268500

H -1.84053700 1.15324400 -1.59226400

N 0.12869800 1.22509200 -1.08454800

O 0.29715700 -0.01976300 -1.54025900

C 3.97811100 -2.50135600 1.16937000

C 2.97024000 -1.56887900 1.46125400

C 1.83044900 -1.59774300 0.68247800

C 1.68277600 -2.51310400 -0.37142400

C 2.67224300 -3.43150800 -0.66300900

C 3.83049800 -3.41297800 0.12984100

H 4.88359200 -2.50968500 1.76805900

H 3.06727400 -0.85138300 2.26959700

H 2.54656000 -4.13822300 -1.47597700

H 4.62309700 -4.12578200 -0.07531200

O 0.73240500 -0.79963000 0.76991200

O 0.48255600 -2.34263700 -0.98273300

B -0.06865300 -1.13950600 -0.40230200

C -1.64420900 -1.06476200 -0.17692600

C -2.17147900 -0.46551600 0.97323400

C -3.54025600 -0.31456200 1.12099600

C -4.40850500 -0.75868700 0.13139800

C -3.91434700 -1.36409300 -1.01328600

C -2.53622600 -1.51084800 -1.16031600

H -1.51500400 -0.11643600 1.76573500

H -4.61809200 -1.71216900 -1.76236100

H -2.14269800 -1.98113200 -2.05768700

F -5.72645600 -0.59104000 0.30210500

F -4.05573500 0.26890700 2.21226900

In 2

0 1

C 2.20324000 3.46814900 -1.40499500

C 1.45508300 2.29303800 -1.36214400

C 0.49769000 2.12141200 -0.36251100

C 0.27529400 3.14277100 0.58255500

C 1.02984900 4.31045900 0.50964600

C 1.99989800 4.48077800 -0.47392100

H 2.94868100 3.58808700 -2.18501000

H 1.59754300 1.52940100 -2.11795400

C -0.74630100 2.92528600 1.60274100

H 0.85027800 5.09163700 1.24401200

H 2.58396700 5.39368400 -0.51527300

C -1.32663900 1.73501800 1.76374200

C -0.96108600 0.53584800 0.91898300

H -1.01285400 3.76142900 2.24402200

H -2.06623800 1.56142100 2.53918800

H -0.25821500 -0.10156600 1.48639600

N -0.34570400 1.00216000 -0.32130900

O 0.09216600 -0.07582000 -1.10800400

C 4.95509800 -2.43850800 1.10530100

C 4.00094300 -1.45126100 1.37723800

C 2.98377300 -1.31216800 0.45774100

C 2.90104800 -2.10403600 -0.68621400

C 3.83510800 -3.08012800 -0.96444300

C 4.87330100 -3.23327500 -0.03740200

H 5.77495200 -2.58570400 1.80031400

H 4.04979900 -0.82281000 2.25893900

H 3.76232000 -3.69005000 -1.85749100

H 5.63119900 -3.98887100 -0.21535800

O 1.92666000 -0.42901700 0.47621900

O 1.79279400 -1.73586800 -1.41541600

B 1.22386500 -0.71121600 -0.68312200

C -2.19295800 -0.29240300 0.59554100

C -3.09056900 0.15628200 -0.37610200

C -4.23621500 -0.57086600 -0.62696400

C -4.50832800 -1.73690300 0.08542900

C -3.62828800 -2.18743000 1.05045600

C -2.46393800 -1.45999300 1.30125000

H -2.88896400 1.05814300 -0.94483900

H -3.86035000 -3.10127100 1.58603300

H -1.76250000 -1.81377800 2.05186400

F -5.63155600 -2.40813400 -0.18595000

F -5.11044300 -0.17248500 -1.55494300

P

0 1

C 5.29730700 -1.77597900 -0.15883300

C 3.96427700 -1.53441500 -0.37126300

C 3.42690300 -0.24568400 -0.11936100

C 4.28252700 0.78193600 0.35684400

C 5.65567100 0.50225000 0.56680600

C 6.15252700 -0.75052300 0.31377300

H 5.70510900 -2.76311600 -0.35221600

H 3.29764800 -2.31208300 -0.73252700

C 3.70040200 2.05250600 0.59165600

H 6.30294100 1.29612800 0.92990700

H 7.20433100 -0.96267600 0.47625900

C 2.36643900 2.23953900 0.36213700

C 1.57747600 1.15059900 -0.10827800

H 4.32677100 2.86963600 0.94074100

H 1.90433400 3.21025200 0.50243900

H 1.16702400 -1.61951100 -0.63990000

N 2.09655500 -0.04015600 -0.33879500

O 0.47980600 -2.28584800 -0.88371600

C -3.95310900 -0.16420900 2.23053300

C -2.56662700 -0.35544600 2.28846600

C -1.99555000 -1.06298900 1.25215200

C -2.75776600 -1.58833400 0.20645100

C -4.12282200 -1.40024900 0.13545600

C -4.71156800 -0.67012100 1.17607200

H -4.44503500 0.39207000 3.02203600

H -1.95872000 0.04750400 3.09106000

H -4.69746000 -1.78644900 -0.69872700

H -5.78168600 -0.49204500 1.15542900

O -0.67396300 -1.34005000 1.03257400

O -1.93189900 -2.20837200 -0.69222700

B -0.64158200 -1.98881900 -0.20857200

C 0.12624100 1.34323800 -0.36007100

C -0.50098800 0.65552600 -1.40789200

C -1.86248100 0.79422600 -1.59429900

C -2.61321000 1.63181600 -0.77103500

C -2.00388600 2.32897900 0.25466200

C -0.63375600 2.17969100 0.46062400

H 0.05775600 -0.00383700 -2.06413300

H -2.61560700 2.95299400 0.89649800

H -0.16506000 2.69153700 1.29506600

F -3.92374100 1.73921700 -0.98873400

F -2.49069400 0.11687100 -2.55439200

TS 1

0 1

C 4.12453200 -2.07707200 -1.59931300

C 2.84798700 -2.12566900 -1.06733000

C 2.56334900 -1.36648800 0.07510800

C 3.54897600 -0.55185200 0.67014400

C 4.83586300 -0.53860300 0.11075500

C 5.12659400 -1.29112600 -1.01159500

H 4.35069200 -2.66084000 -2.48597200

H 2.06461400 -2.72898200 -1.50890700

C 3.17640500 0.26019400 1.80350000

H 5.59678200 0.08641500 0.57043200

H 6.12291700 -1.27065900 -1.43966900

C 1.90452600 0.29083400 2.24744800

C 0.87062800 -0.48948400 1.57910600

H 3.94768000 0.84999200 2.29142700

H 1.60064600 0.91133100 3.08255800

H 0.03966700 -0.83601400 2.19093400

N 1.31504500 -1.42364400 0.67386400

O 0.29676900 -1.90016800 -0.09678300

C -5.31131300 -0.94352300 -1.03723700

C -4.05814200 -0.85646700 -1.65908400

C -2.94419400 -1.01076400 -0.85865800

C -3.05806000 -1.24843500 0.51713200

C -4.28869600 -1.33410700 1.13696000

C -5.42445600 -1.17702400 0.33031800

H -6.20895200 -0.82535200 -1.63587000

H -3.95496000 -0.67448900 -2.72307000

H -4.36280000 -1.52253600 2.20258800

H -6.40852400 -1.24064700 0.78372500

O -1.63314700 -0.96639800 -1.21829500

O -1.81987900 -1.37089200 1.06981900

B -0.89406200 -1.03818400 0.00164800

C -0.20785500 0.58194900 0.41752500

C 0.57113300 1.18210000 -0.60556100

C 0.48017700 2.52973600 -0.85057500

C -0.37398100 3.33207000 -0.08522900

C -1.14880500 2.78557100 0.92266400

C -1.05982900 1.41925400 1.16511700

H 1.23469700 0.58464000 -1.22622600

H -1.80708400 3.43543100 1.48896200

H -1.66837700 0.97341400 1.94865400

F -0.42660100 4.63474600 -0.35303300

F 1.19538300 3.11501100 -1.81473800

TS 2

0 1

C 1.79725400 3.06714200 -1.57565400

C 1.04053200 1.93168700 -1.44255800

C 0.04415300 1.85733700 -0.42601100

C -0.16451000 2.96698600 0.45829500

C 0.61834900 4.11716000 0.28442200

C 1.57693700 4.16176400 -0.71036000

H 2.57021300 3.12885600 -2.33367900

H 1.19475900 1.04709900 -2.05017100

C -1.18163000 2.86727100 1.46525100

H 0.46589200 4.96782100 0.94197600

H 2.17881700 5.05839300 -0.82704500

C -1.91710300 1.74014200 1.54541300

C -1.64765300 0.59672000 0.65454500

H -1.33694300 3.70021000 2.14421000

H -2.66501900 1.60299400 2.32095800

H -0.98711000 -0.07260300 1.31677300

N -0.69079200 0.73855400 -0.38058500

O 0.56278500 -0.64546000 0.77873900

C 6.09265100 -1.51693500 -0.87008400

C 4.87920800 -0.96953700 -1.31035200

C 3.80593100 -1.04141800 -0.44573100

C 3.91799200 -1.63370300 0.81684700

C 5.10812400 -2.17613900 1.25746500

C 6.20390700 -2.10664200 0.38609500

H 6.95840900 -1.48209100 -1.52377300

H 4.77684100 -0.51334400 -2.28922900

H 5.18132900 -2.63389100 2.23781800

H 7.15617900 -2.52245200 0.69992000

O 2.53008500 -0.59873800 -0.62910100

O 2.72116600 -1.57278500 1.46162900

B 1.82208400 -0.92792500 0.57161500

C -2.80184000 -0.29025200 0.23615500

C -4.12560400 0.13528100 0.32890300

C -5.14013500 -0.72430600 -0.05972600

C -4.84633100 -1.99188700 -0.54428700

C -3.53074500 -2.41645700 -0.64455800

C -2.50554800 -1.56453200 -0.24932200

H -4.39431300 1.12612400 0.68096600

H -3.33221800 -3.41308100 -1.02327200

H -1.46449700 -1.87126300 -0.30452300

F -5.85269100 -2.78977200 -0.91122700

F -6.41765600 -0.34080900 0.02194700

12

0 1

C 4.64103000 0.69769500 0.00001000

C 3.44815300 1.42850600 0.00001800

C 2.27793400 0.69658700 0.00000700

C 2.27793400 -0.69658700 -0.00001000

C 3.44815200 -1.42850600 -0.00001700

C 4.64102900 -0.69769500 -0.00000600

H 5.58623200 1.23036100 0.00001800

H 3.43307800 2.51234100 0.00003200

H 3.43307700 -2.51234200 -0.00002800

H 5.58623200 -1.23036200 -0.00001000

O 0.98035300 1.14513400 0.00001000

O 0.98035200 -1.14513400 -0.00001200

B 0.19567700 0.00000000 -0.00001100

C -1.34578500 0.00000000 -0.00000400

C -2.06096700 1.20569600 0.00000600

C -3.45026000 1.21705500 0.00001000

C -4.11735400 0.00000000 0.00000300

C -3.45025900 -1.21705500 -0.00000600

C -2.06096600 -1.20569600 -0.00001000

H -1.51823500 2.14707200 0.00001000

H -4.02296600 2.13771800 0.00001700

H -4.02296500 -2.13771800 -0.00001100

H -1.51823400 -2.14707100 -0.00001800

F -5.45690100 -0.00000100 0.00000700

In 1

0 1

C 3.38977900 1.93023300 -0.09542000

C 2.29471900 1.25642400 -0.57443800

C 1.03508300 1.88377600 -0.50041300

C 0.88899800 3.19160500 0.02358300

C 2.04888900 3.85187500 0.50365200

C 3.27001300 3.23248000 0.44884500

H 4.36246300 1.45061200 -0.13296700

H 2.36847300 0.25986200 -0.99026300

C -0.39671600 3.78189300 0.04728400

H 1.94492100 4.85223900 0.91302800

H 4.15405000 3.74019900 0.82036100

C -1.47589500 3.09344900 -0.44362100

C -1.29451800 1.79802200 -0.95147300

H -0.51171500 4.78278100 0.45273000

H -2.47388100 3.51377900 -0.44601300

H -2.09249600 1.18052200 -1.34484400

N -0.09357400 1.23597000 -0.96384600

O 0.03840200 -0.00553800 -1.43680400

C 3.85836200 -2.53806400 0.99776900

C 2.87755400 -1.60439900 1.36752000

C 1.68731300 -1.61968000 0.66779800

C 1.46345100 -2.52279600 -0.38386100

C 2.42603500 -3.44272100 -0.75107400

C 3.63552200 -3.43766600 -0.03876300

H 4.80272100 -2.55682500 1.53289800

H 3.03313100 -0.89480900 2.17378600

H 2.24255200 -4.13888000 -1.56227300

H 4.40939000 -4.15073900 -0.30564400

O 0.60368700 -0.81507800 0.83503600

O 0.22769900 -2.33664500 -0.91291900

B -0.27626400 -1.13570300 -0.28461100

C -1.83213300 -1.03858900 0.03280200

C -2.29260400 -0.46599000 1.22378400

C -3.65256400 -0.27792700 1.46928200

C -4.55676800 -0.67891800 0.49971800

C -4.15052700 -1.26101100 -0.69385800

C -2.78710000 -1.43443400 -0.91447000

H -1.56642000 -0.16243100 1.97421200

H -4.02041500 0.16195200 2.39046100

H -4.89915200 -1.56944100 -1.41628100

H -2.45172400 -1.88417300 -1.84643800

F -5.87169400 -0.49835600 0.71853900

In 2

0 1

C 2.40781300 -3.03820800 -2.04077000

C 1.44014400 -2.14190400 -1.58991200

C 1.43926000 -1.75107700 -0.25412000

C 2.41703000 -2.24714300 0.63268700

C 3.36697700 -3.14828900 0.15765000

C 3.36913000 -3.55012500 -1.17517000

H 2.40328700 -3.33668200 -3.08469100

H 0.69322700 -1.74666900 -2.26616000

C 2.41180400 -1.75054800 2.00846700

H 4.11527400 -3.52952200 0.84803700

H 4.11430200 -4.25209700 -1.53393100

C 1.67544000 -0.68987400 2.35030100

C 0.82411300 0.03410400 1.33624300

H 3.05380500 -2.24211900 2.73503600

H 1.70709600 -0.27257500 3.35168700

H -0.11636400 0.34018400 1.81004000

N 0.42725000 -0.94895300 0.30933800

O -0.31350100 -0.30381000 -0.70681800

C -5.94455100 -0.17703000 0.82815400

C -4.68979500 -0.54955600 1.32499600

C -3.61417000 -0.35920600 0.48369400

C -3.76120600 0.17374700 -0.79624100

C -4.99173300 0.54305300 -1.29712600

C -6.09162700 0.35634000 -0.45179100

H -6.82043800 -0.30843000 1.45488400

H -4.55999400 -0.96858700 2.31619500

H -5.09117700 0.95560800 -2.29449600

H -7.07992100 0.63350000 -0.80319000

O -2.28384400 -0.63305800 0.71124100

O -2.52971900 0.24602500 -1.40390800

B -1.64964500 -0.25665600 -0.46126200

C 1.49558600 1.27535400 0.76608800

C 0.74155600 2.42753800 0.54079600

C 1.31320800 3.56360900 -0.02245900

C 2.65621600 3.52306900 -0.36248300

C 3.43668600 2.39552700 -0.15526400

C 2.84815600 1.27226300 0.41436100

H -0.31199300 2.43884400 0.81214100

H 0.74295200 4.46803100 -0.20262600

H 4.48387400 2.41396300 -0.43614600

H 3.44755400 0.38401300 0.59191300

F 3.22136500 4.61171000 -0.90560800

P

0 1

C 5.14395800 -2.06169200 -0.08389600

C 3.84470200 -1.70144200 -0.33577500

C 3.41992200 -0.37039000 -0.09504700

C 4.34618100 0.57680000 0.41289600

C 5.68174900 0.17519900 0.66274400

C 6.07231800 -1.11685600 0.41877100

H 5.46805600 -3.08074300 -0.27021400

H 3.11816900 -2.41096300 -0.72088300

C 3.87060500 1.89228000 0.64329900

H 6.38603000 0.90644300 1.05047900

H 7.09587200 -1.42185600 0.61159400

C 2.56644400 2.19960800 0.37286300

C 1.70413000 1.18747400 -0.13756600

H 4.55522000 2.64586700 1.02453000

H 2.18109700 3.20374600 0.51324500

H 0.93641900 -1.40425400 -0.64533700

N 2.12188600 -0.04463500 -0.35523400

O 0.22972800 -2.03469400 -0.93333100

C -4.60049000 -0.28168100 1.82993600

C -3.20440500 -0.24579600 1.93564600

C -2.49006400 -0.91337100 0.96251700

C -3.12221000 -1.59912500 -0.07625900

C -4.49672000 -1.64149000 -0.18939000

C -5.23178900 -0.96348500 0.79095900

H -5.20070900 0.23311800 2.57315900

H -2.69701300 0.28634600 2.73279000

H -4.97491600 -2.17298200 -1.00438700

H -6.31548300 -0.96899500 0.73684400

O -1.13372600 -1.01720500 0.81430300

O -2.17782600 -2.15070000 -0.89984300

B -0.94982300 -1.75551500 -0.36344800

C 0.28250400 1.47962700 -0.43955300

C -0.48738500 2.25833600 0.42947900

C -1.84767200 2.43554500 0.20763300

C -2.42694600 1.82243100 -0.89378400

C -1.68656400 1.06436100 -1.79043100

C -0.32530600 0.90445200 -1.56050900

H -0.03071800 2.69268400 1.31451900

H -2.47121800 3.00823500 0.88505400

H -2.18093800 0.60444500 -2.63902300

H 0.27002700 0.30155600 -2.23872500

F -3.74079400 1.96482900 -1.09511000

TS 1

0 1

C 4.15674100 -2.10901200 -1.46633300

C 2.88918900 -2.08942700 -0.91155500

C 2.61740600 -1.18344600 0.12196200

C 3.60777400 -0.29101300 0.58322500

C 4.88589800 -0.35012700 0.00685200

C 5.16400500 -1.24783600 -1.00694000

H 4.37114900 -2.80782200 -2.26888000

H 2.10266600 -2.75039200 -1.25371500

C 3.24718300 0.66910700 1.59958100

H 5.65016900 0.33379500 0.36631400

H 6.15406000 -1.28490300 -1.44837400

C 1.98190100 0.75532700 2.05380900

C 0.94305500 -0.11592900 1.51704300

H 4.02092600 1.32556200 1.98830000

H 1.68488400 1.48526100 2.79816500

H 0.12726100 -0.38099800 2.18719100

N 1.38013500 -1.16628700 0.74436800

O 0.35224400 -1.74775200 0.06319800

C -5.27409000 -1.10975600 -0.91909500

C -4.03021800 -1.06070500 -1.56407100

C -2.90413600 -1.04849300 -0.76588100

C -2.99673300 -1.08664000 0.63170600

C -4.21781400 -1.13506100 1.27382900

C -5.36636000 -1.14628500 0.46885800

H -6.18005000 -1.11791700 -1.51669500

H -3.94325000 -1.03183700 -2.64461000

H -4.27558000 -1.16992900 2.35646200

H -6.34309700 -1.18557500 0.94065600

O -1.60010500 -1.00325400 -1.14759500

O -1.75097400 -1.07348700 1.17954300

B -0.84217600 -0.87673100 0.05972300

C -0.16570400 0.77028800 0.23665500

C -0.99998300 1.71031900 0.88084300

C -1.08100500 3.03091600 0.46469100

C -0.31173500 3.42184500 -0.62311100

C 0.52427000 2.54134400 -1.30714700

C 0.59272100 1.23267500 -0.87022600

H -1.59938900 1.37725900 1.72595800

H -1.72523200 3.75630300 0.94933000

H 1.08853900 2.90025300 -2.16097800

H 1.23215200 0.53071200 -1.40191400

F -0.37764200 4.69058800 -1.03508200

TS 2

0 1

C 1.34763200 3.23578000 -1.54267000

C 0.68339000 2.04614200 -1.39472900

C -0.33617100 1.92071600 -0.40596700

C -0.66364500 3.03562700 0.43472300

C 0.02905000 4.24118100 0.24744500

C 1.01143100 4.33468400 -0.71958300

H 2.13652900 3.33845600 -2.27938900

H 0.93083400 1.15869200 -1.96596600

C -1.69827900 2.88119700 1.41504400

H -0.21278400 5.09567400 0.87232800

H 1.54168100 5.27390000 -0.84756400

C -2.34053000 1.69815000 1.51036100

C -1.95146300 0.55653300 0.66490800

H -1.94326600 3.71863200 2.06131700

H -3.10179700 1.52290300 2.26504300

H -1.25810700 -0.03643900 1.36678800

N -0.97214100 0.74572700 -0.33922600

O 0.37848200 -0.44053900 0.95781900

C 5.78621400 -1.50431600 -0.96130700

C 4.58146300 -0.88841700 -1.32899100

C 3.54367100 -0.94179800 -0.42081100

C 3.68247500 -1.58252100 0.81548300

C 4.86455100 -2.19167300 1.18490300

C 5.92423400 -2.14146600 0.26861100

H 6.62411700 -1.48388400 -1.65100300

H 4.45961000 -0.39360900 -2.28669200

H 4.95808400 -2.68489700 2.14617700

H 6.86894100 -2.61030600 0.52542600

O 2.28454700 -0.43441000 -0.53134100

O 2.51922900 -1.49133600 1.51476100

B 1.61175200 -0.77290400 0.68979800

C -3.01743400 -0.43073600 0.23728200

C -2.61121600 -1.71710300 -0.12720500

C -3.54726100 -2.65735600 -0.53417600

C -4.88705200 -2.29213100 -0.56720000

C -5.31602500 -1.02335600 -0.21467900

C -4.36573100 -0.08728100 0.18752200

H -1.55236400 -1.96045600 -0.08257900

H -3.26185500 -3.66392700 -0.81859700

H -6.37196400 -0.78266200 -0.26529300

H -4.68382000 0.91792700 0.45033500

F -5.79572400 -3.19849400 -0.95427300