QSPR Analysis of Threshold of Odor for the Large Number of Heterogenic Chemicals

QSPR analysis of threshold of odor for the large number of heterogenic chemicals

Andrey A. Toropov1,*, Alla P. Toropova1, Luigi Cappellini2, Emilio Benfenati1, Enrico Davoli2

1IRCCS IstitutodiRicercheFarmacologiche Mario Negri, Milan, Italy,Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology

2IRCCS IstitutodiRicercheFarmacologiche Mario Negri, Milan, Italy,Department of Environmental Health Sciences, Laboratory of Mass Spectrometry

Supplementary materials

Scheme S1

The CORAL method used to build up models for arithmetic odor threshold

Table S1

Example of calculation of DCW(1,15) for split 1 with further calculation of AT.

N1 is the number of SMILES in training set with SA

N2 is the number of SMILES in invisible training set with SA

N3 is the number of SMILES in calibration set with SA

Attribute, SA / CW(SA) / N1 / N2 / N3
[...... / -0.5048 / 68 / 72 / 48
Br...... / -0.8732 / 5 / 4 / 6
-...... / 0.0623 / 11 / 11 / 2
[...... / -0.5048 / 68 / 72 / 48
[...Br...... / 0.0 / 0 / 0 / 1
Br..-...... / 0.0 / 0 / 0 / 1
[...-...... / 1.3794 / 11 / 11 / 2
[...Br..-... / 0.0 / 0 / 0 / 1
[...-...Br.. / 0.0 / 0 / 0 / 1
$00000000010 / 0.0 / 0 / 0 / 3

DCW(1,15)= -0.44110;

AT = -1.012+ 0.155 * (-0.4411) = -1,0809

Table S2

LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS

Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by "^"

The total number of SMILES: in train set NsmsTRN= 364 in test set NsmsTST= 264 Nact=561 NactSFk=561

SMILES is used in the model

NSs is the number of SMILES in training set with SA

NSc is the number of SMILES in invisible training set with SA

NVs is the number of SMILES in calibration set with SA

The number of SMILES in training set is 364

The number of SMILES in calibration set is 264

TRN++ : how many times attribute is placed in structures

of the training set where endpoint higher than middle.

TRN-- : how many times attribute is placed in structures

of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data

for invisible training set and calibration set.

SAk / CW(SAk) / NSs / NSc / NSv / Defect of SA / TRN++ / TRN-- / iTRN++ / iTRN-- / CALIB++ / CALIB--
#...... / -1,24883 / 8 / 8 / 1 / 0,0020 / 1 / 7 / 2 / 6 / 0 / 1
$00000000000 / -6,50087 / 27 / 32 / 24 / 0,0003 / 8 / 19 / 11 / 21 / 9 / 15
$00000000001 / 1,00335 / 1 / 1 / 2 / 0,0016 / 0 / 1 / 1 / 0 / 0 / 2
$00000000010 / 0,0 / 0 / 0 / 3 / 0,0000 / 0 / 0 / 0 / 0 / 0 / 3
$00000000100 / -2,37821 / 6 / 6 / 3 / 0,0006 / 0 / 6 / 0 / 6 / 0 / 3
$00000000101 / 0,0 / 0 / 1 / 1 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 1
$00000000111 / 0,0 / 0 / 0 / 1 / 0,0000 / 0 / 0 / 0 / 0 / 0 / 1
$00000001000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
$00000001100 / -3,87675 / 1 / 0 / 2 / 0,0016 / 0 / 1 / 0 / 0 / 0 / 2
$00000001110 / 7,94230 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
$00000010000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
$00000100000 / 3,81384 / 13 / 16 / 9 / 0,0001 / 11 / 2 / 11 / 5 / 5 / 4
$00000100100 / 12,43968 / 1 / 2 / 0 / 1,0000 / 0 / 1 / 2 / 0 / 0 / 0
$00000101000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
$00001000000 / 3,43462 / 21 / 27 / 16 / 0,0001 / 9 / 12 / 10 / 17 / 6 / 10
$00001000001 / 16,18950 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
$00001000010 / 0,0 / 0 / 2 / 0 / 0,0000 / 0 / 0 / 2 / 0 / 0 / 0
$00001000100 / 4,37124 / 7 / 9 / 3 / 0,0008 / 5 / 2 / 8 / 1 / 3 / 0
$00001000110 / -11,37023 / 2 / 1 / 1 / 0,0006 / 2 / 0 / 1 / 0 / 1 / 0
$00001001000 / 5,68665 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
$00001010000 / 7,37866 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
$00001100000 / 12,43311 / 10 / 11 / 10 / 0,0005 / 9 / 1 / 10 / 1 / 10 / 0
$00010000000 / -0,87335 / 14 / 6 / 8 / 0,0004 / 4 / 10 / 0 / 6 / 3 / 5
$00010000100 / 5,31047 / 2 / 3 / 2 / 0,0005 / 1 / 1 / 0 / 3 / 0 / 2
$00010100000 / 17,50076 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
$00011000000 / 1,18833 / 1 / 3 / 1 / 0,0005 / 0 / 1 / 0 / 3 / 0 / 1
$00100000000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
$00100100000 / 0,0 / 0 / 0 / 1 / 0,0000 / 0 / 0 / 0 / 0 / 1 / 0
$00101000000 / 0,99935 / 3 / 7 / 9 / 0,0022 / 3 / 0 / 4 / 3 / 7 / 2
$00101100000 / 13,93564 / 5 / 1 / 4 / 0,0002 / 5 / 0 / 1 / 0 / 4 / 0
$00110000000 / -7,25068 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
$01000000000 / -17,19245 / 1 / 3 / 0 / 1,0000 / 0 / 1 / 0 / 3 / 0 / 0
$01001000000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
$01010000000 / -3,68800 / 3 / 3 / 0 / 1,0000 / 0 / 3 / 1 / 2 / 0 / 0
$01010000100 / 0,0 / 0 / 0 / 1 / 0,0000 / 0 / 0 / 0 / 0 / 0 / 1
$01010100000 / 9,06062 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
$10000000000 / -5,75185 / 7 / 9 / 15 / 0,0017 / 3 / 4 / 2 / 7 / 5 / 10
$10000000100 / 0,99787 / 3 / 1 / 0 / 1,0000 / 0 / 3 / 0 / 1 / 0 / 0
$10000100000 / 6,25091 / 6 / 0 / 2 / 0,0011 / 5 / 1 / 0 / 0 / 2 / 0
$10001000000 / 0,81046 / 133 / 134 / 96 / 0,0000 / 82 / 51 / 72 / 62 / 54 / 42
$10001000010 / 0,43636 / 1 / 1 / 1 / 0,0005 / 1 / 0 / 0 / 1 / 0 / 1
$10001000100 / 3,06309 / 2 / 4 / 1 / 0,0006 / 1 / 1 / 0 / 4 / 0 / 1
$10001001100 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
$10001010100 / -1,43291 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
$10001100000 / 5,87570 / 28 / 23 / 17 / 0,0003 / 23 / 5 / 21 / 2 / 15 / 2
$10001110000 / -19,62469 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
$10010000000 / -1,05760 / 4 / 4 / 3 / 0,0001 / 3 / 1 / 2 / 2 / 2 / 1
$10010100000 / 1,94173 / 2 / 2 / 0 / 1,0000 / 0 / 2 / 1 / 1 / 0 / 0
$10011000000 / -0,31418 / 13 / 7 / 2 / 0,0019 / 3 / 10 / 3 / 4 / 1 / 1
$10011000010 / 2,50060 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
$10011000100 / 3,25264 / 2 / 2 / 0 / 1,0000 / 2 / 0 / 1 / 1 / 0 / 0
$10011100000 / 0,0 / 0 / 2 / 2 / 0,0000 / 0 / 0 / 2 / 0 / 2 / 0
$10011110000 / 0,0 / 0 / 3 / 0 / 0,0000 / 0 / 0 / 3 / 0 / 0 / 0
$10100000000 / -1,99925 / 2 / 2 / 2 / 0,0005 / 0 / 2 / 1 / 1 / 0 / 2
$10101000000 / 2,68322 / 26 / 30 / 21 / 0,0002 / 21 / 5 / 28 / 2 / 20 / 1
$10101100000 / 4,93314 / 2 / 3 / 1 / 0,0006 / 2 / 0 / 3 / 0 / 1 / 0
$10111100000 / 8,12754 / 2 / 0 / 0 / 1,0000 / 2 / 0 / 0 / 0 / 0 / 0
$11001000000 / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
$11010000000 / -3,31414 / 3 / 0 / 0 / 1,0000 / 1 / 2 / 0 / 0 / 0 / 0
(...(...... / -3,12512 / 34 / 44 / 25 / 0,0000 / 23 / 11 / 28 / 16 / 18 / 7
(...... / 0,06236 / 235 / 250 / 182 / 0,0001 / 148 / 87 / 152 / 98 / 120 / 62
(...C...#... / 2,87786 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
(...C...(... / -0,12851 / 121 / 131 / 112 / 0,0004 / 78 / 43 / 78 / 53 / 74 / 38
(...F...(... / -0,49838 / 2 / 1 / 1 / 0,0006 / 0 / 2 / 0 / 1 / 0 / 1
(...Br..(... / -4,43912 / 2 / 2 / 3 / 0,0012 / 1 / 1 / 2 / 0 / 1 / 2
(...I...(... / -0,50364 / 1 / 0 / 1 / 0,0005 / 0 / 1 / 0 / 0 / 0 / 1
(...Cl..(... / -0,31423 / 17 / 21 / 7 / 0,0008 / 7 / 10 / 11 / 10 / 4 / 3
(...N...(... / 0,43733 / 3 / 1 / 1 / 0,0011 / 1 / 2 / 0 / 1 / 1 / 0
(...O...(... / -0,50357 / 25 / 36 / 19 / 0,0001 / 16 / 9 / 25 / 11 / 11 / 8
(...S...(... / -2,55843 / 18 / 8 / 12 / 0,0001 / 18 / 0 / 8 / 0 / 12 / 0
(...c...(... / -2,00399 / 6 / 8 / 5 / 0,0002 / 2 / 4 / 6 / 2 / 3 / 2
+...... / 4,00454 / 11 / 11 / 1 / 0,0022 / 4 / 7 / 5 / 6 / 0 / 1
+...[...#... / 8,49912 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 1 / 1 / 0 / 0
+...[...(... / -0,87650 / 8 / 6 / 0 / 1,0000 / 2 / 6 / 3 / 3 / 0 / 0
-...... / 0,06227 / 11 / 11 / 2 / 0,0017 / 4 / 7 / 5 / 6 / 0 / 2
-...[...#... / -3,31706 / 1 / 1 / 0 / 1,0000 / 0 / 1 / 0 / 1 / 0 / 0
-...[...(... / 1,00421 / 9 / 3 / 0 / 1,0000 / 3 / 6 / 2 / 1 / 0 / 0
/...(...... / -0,87715 / 1 / 7 / 5 / 0,0027 / 1 / 0 / 5 / 2 / 4 / 1
/...... / -2,37477 / 38 / 29 / 27 / 0,0000 / 29 / 9 / 22 / 7 / 22 / 5
/...C...(... / -1,06570 / 3 / 7 / 5 / 0,0013 / 3 / 0 / 5 / 2 / 5 / 0
/...C.../... / -8,18737 / 1 / 1 / 0 / 1,0000 / 0 / 1 / 1 / 0 / 0 / 0
1...(...(... / 0,0 / 0 / 2 / 1 / 0,0000 / 0 / 0 / 2 / 0 / 1 / 0
1...(...... / 0,24599 / 32 / 26 / 27 / 0,0002 / 23 / 9 / 17 / 9 / 23 / 4
1...... / -3,12027 / 159 / 173 / 110 / 0,0001 / 104 / 55 / 111 / 62 / 72 / 38
1.../...... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
1...2...(... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
1...C...(... / 4,18553 / 17 / 19 / 21 / 0,0009 / 15 / 2 / 13 / 6 / 16 / 5
1...C.../... / -6,50017 / 2 / 1 / 0 / 1,0000 / 2 / 0 / 0 / 1 / 0 / 0
1...Cl..(... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
1...O...(... / 3,62001 / 5 / 4 / 6 / 0,0008 / 5 / 0 / 4 / 0 / 6 / 0
1...S...(... / 2,31380 / 1 / 5 / 3 / 0,0022 / 1 / 0 / 5 / 0 / 3 / 0
1...c...(... / 3,99622 / 22 / 35 / 14 / 0,0002 / 13 / 9 / 21 / 14 / 10 / 4
1...c.../... / 0,80800 / 2 / 1 / 1 / 0,0006 / 1 / 1 / 1 / 0 / 1 / 0
1...n...(... / -3,31330 / 2 / 1 / 2 / 0,0005 / 1 / 1 / 0 / 1 / 0 / 2
2...(...... / 2,50139 / 14 / 22 / 14 / 0,0005 / 10 / 4 / 19 / 3 / 12 / 2
2...... / -1,25499 / 57 / 57 / 31 / 0,0004 / 41 / 16 / 42 / 15 / 27 / 4
2...1...... / -2,18316 / 14 / 12 / 3 / 0,0016 / 9 / 5 / 10 / 2 / 1 / 2
2...C...(... / -1,43407 / 6 / 16 / 6 / 0,0005 / 4 / 2 / 9 / 7 / 5 / 1
2...C...1... / -2,74888 / 9 / 10 / 9 / 0,0005 / 6 / 3 / 9 / 1 / 8 / 1
2...O...(... / -1,43925 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
2...c...(... / -2,93494 / 14 / 6 / 7 / 0,0006 / 10 / 4 / 4 / 2 / 6 / 1
2...c...1... / 0,43829 / 6 / 8 / 7 / 0,0008 / 4 / 2 / 5 / 3 / 7 / 0
3...(...... / -0,12504 / 7 / 6 / 7 / 0,0005 / 7 / 0 / 5 / 1 / 7 / 0
3...... / -3,31612 / 11 / 17 / 7 / 0,0002 / 11 / 0 / 14 / 3 / 7 / 0
3...1...... / -4,43678 / 1 / 3 / 0 / 1,0000 / 1 / 0 / 2 / 1 / 0 / 0
3...4...(... / 1,93576 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
3...C...(... / -4,81626 / 1 / 4 / 0 / 1,0000 / 1 / 0 / 4 / 0 / 0 / 0
3...C...1... / 0,0 / 0 / 3 / 0 / 0,0000 / 0 / 0 / 2 / 1 / 0 / 0
3...C...2... / 5,12547 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
3...c...(... / 1,55823 / 4 / 4 / 6 / 0,0012 / 4 / 0 / 4 / 0 / 6 / 0
4...(...... / -5,75002 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
4...... / 3,43279 / 2 / 3 / 0 / 1,0000 / 2 / 0 / 2 / 1 / 0 / 0
4...2...... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
4...3...... / -1,81047 / 2 / 2 / 0 / 1,0000 / 2 / 0 / 2 / 0 / 0 / 0
4...C...(... / 2,31387 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 2 / 0 / 0 / 0
=...(...(... / 5,87039 / 1 / 1 / 0 / 1,0000 / 0 / 1 / 0 / 1 / 0 / 0
=...(...... / -1,25434 / 128 / 137 / 97 / 0,0001 / 82 / 46 / 82 / 55 / 66 / 31
=...... / 2,12767 / 239 / 229 / 163 / 0,0001 / 150 / 89 / 140 / 89 / 102 / 61
=...1...... / 5,87257 / 13 / 19 / 9 / 0,0001 / 7 / 6 / 15 / 4 / 4 / 5
=...2...... / -2,19061 / 6 / 6 / 4 / 0,0001 / 4 / 2 / 5 / 1 / 4 / 0
=...3...... / -2,37231 / 1 / 3 / 1 / 0,0005 / 1 / 0 / 3 / 0 / 1 / 0
=...4...... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
=...C...(... / 1,37314 / 36 / 50 / 38 / 0,0006 / 25 / 11 / 30 / 20 / 29 / 9
=...C.../... / 3,05884 / 38 / 28 / 25 / 0,0002 / 29 / 9 / 22 / 6 / 20 / 5
=...C...1... / 3,62648 / 17 / 19 / 8 / 0,0007 / 14 / 3 / 11 / 8 / 3 / 5
=...C...2... / -3,49562 / 4 / 5 / 0 / 1,0000 / 3 / 1 / 3 / 2 / 0 / 0
=...C...3... / -4,62858 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
=...C...=... / -5,75145 / 8 / 3 / 0 / 1,0000 / 2 / 6 / 0 / 3 / 0 / 0
=...N...(... / -0,68928 / 6 / 1 / 0 / 1,0000 / 3 / 3 / 1 / 0 / 0 / 0
=...N...1... / 2,12112 / 2 / 1 / 0 / 1,0000 / 1 / 1 / 0 / 1 / 0 / 0
=...O...(... / 2,31498 / 87 / 106 / 68 / 0,0001 / 58 / 29 / 69 / 37 / 50 / 18
=...S...(... / -5,93619 / 2 / 2 / 0 / 1,0000 / 2 / 0 / 2 / 0 / 0 / 0
@...... / 1,18983 / 28 / 30 / 26 / 0,0004 / 22 / 6 / 28 / 2 / 22 / 4
@...[...(... / 8,12320 / 2 / 2 / 5 / 0,0019 / 2 / 0 / 2 / 0 / 5 / 0
@...[...1... / 3,24982 / 3 / 7 / 2 / 0,0001 / 3 / 0 / 6 / 1 / 2 / 0
@...[...2... / 3,06254 / 2 / 4 / 1 / 0,0006 / 2 / 0 / 4 / 0 / 1 / 0
@...[...3... / 1,37771 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 1 / 1 / 0 / 0
@@...... / -0,87864 / 30 / 31 / 29 / 0,0005 / 25 / 5 / 26 / 5 / 25 / 4
@@..[...(... / 4,55886 / 2 / 4 / 2 / 0,0005 / 2 / 0 / 3 / 1 / 2 / 0
@@..[...1... / 6,25306 / 1 / 2 / 1 / 0,0005 / 1 / 0 / 2 / 0 / 1 / 0
@@..[...2... / 0,0 / 0 / 4 / 1 / 0,0000 / 0 / 0 / 4 / 0 / 1 / 0
B...... / 0,62828 / 1 / 1 / 0 / 1,0000 / 0 / 1 / 0 / 1 / 0 / 0
B...B...... / 1,18462 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
B...B...B... / 0,05825 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
B...[...1... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
B...[...3... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
B...[...4... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
C...#...... / -0,31301 / 6 / 5 / 1 / 0,0018 / 0 / 6 / 1 / 4 / 0 / 1
C...#...C... / 9,06453 / 1 / 4 / 0 / 1,0000 / 0 / 1 / 1 / 3 / 0 / 0
C...(...(... / 1,56728 / 29 / 35 / 23 / 0,0001 / 22 / 7 / 25 / 10 / 18 / 5
C...(...... / 0,81698 / 210 / 227 / 176 / 0,0002 / 137 / 73 / 137 / 90 / 114 / 62
C...(.../... / 4,93610 / 1 / 4 / 3 / 0,0022 / 1 / 0 / 3 / 1 / 3 / 0
C...(...1... / -1,05835 / 19 / 19 / 20 / 0,0006 / 14 / 5 / 11 / 8 / 16 / 4
C...(...2... / -2,00206 / 11 / 19 / 11 / 0,0005 / 8 / 3 / 16 / 3 / 9 / 2
C...(...3... / -2,18573 / 6 / 6 / 7 / 0,0008 / 6 / 0 / 5 / 1 / 7 / 0
C...(...=... / 0,62101 / 106 / 123 / 93 / 0,0003 / 70 / 36 / 75 / 48 / 65 / 28
C...(...C... / -1,24717 / 115 / 115 / 104 / 0,0004 / 73 / 42 / 67 / 48 / 69 / 35
C...-...... / 1,19237 / 2 / 3 / 0 / 1,0000 / 1 / 1 / 1 / 2 / 0 / 0
C...... / 0,62510 / 344 / 348 / 254 / 0,0000 / 205 / 139 / 197 / 151 / 150 / 104
C.../...(... / -1,62900 / 1 / 7 / 5 / 0,0027 / 1 / 0 / 5 / 2 / 4 / 1
C.../...... / 1,18267 / 38 / 29 / 27 / 0,0000 / 29 / 9 / 22 / 7 / 22 / 5
C.../...1... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
C.../...C... / -1,99573 / 35 / 26 / 23 / 0,0002 / 28 / 7 / 20 / 6 / 18 / 5
C...1...(... / -1,62514 / 17 / 18 / 15 / 0,0003 / 12 / 5 / 11 / 7 / 11 / 4
C...1...... / -0,69113 / 89 / 91 / 66 / 0,0000 / 62 / 27 / 63 / 28 / 45 / 21
C...1.../... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
C...1...2... / 1,56626 / 2 / 1 / 0 / 1,0000 / 1 / 1 / 1 / 0 / 0 / 0
C...1...=... / -1,81495 / 13 / 19 / 9 / 0,0001 / 7 / 6 / 15 / 4 / 4 / 5
C...1...C... / 2,12647 / 33 / 40 / 25 / 0,0001 / 19 / 14 / 25 / 15 / 16 / 9
C...2...(... / 2,30848 / 7 / 11 / 6 / 0,0003 / 4 / 3 / 8 / 3 / 4 / 2
C...2...... / -0,31017 / 32 / 32 / 16 / 0,0006 / 23 / 9 / 24 / 8 / 13 / 3
C...2...1... / -1,06614 / 4 / 3 / 0 / 1,0000 / 3 / 1 / 3 / 0 / 0 / 0
C...2...=... / -1,62341 / 6 / 6 / 4 / 0,0001 / 4 / 2 / 5 / 1 / 4 / 0
C...2...C... / 4,18657 / 7 / 13 / 3 / 0,0008 / 5 / 2 / 7 / 6 / 3 / 0
C...3...(... / -0,31182 / 4 / 5 / 5 / 0,0009 / 4 / 0 / 4 / 1 / 5 / 0
C...3...... / 0,81720 / 6 / 10 / 5 / 0,0002 / 6 / 0 / 9 / 1 / 5 / 0
C...3...1... / 4,18363 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 2 / 0 / 0 / 0
C...3...4... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
C...3...=... / 1,37226 / 1 / 3 / 1 / 0,0005 / 1 / 0 / 3 / 0 / 1 / 0
C...3...C... / 9,62190 / 1 / 1 / 0 / 1,0000 / 1 / 0 / 1 / 0 / 0 / 0
C...4...... / 2,12480 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 2 / 0 / 0 / 0
C...4...3... / 7,18573 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 2 / 0 / 0 / 0
C...4...=... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
C...=...(... / -1,24777 / 18 / 21 / 19 / 0,0006 / 12 / 6 / 14 / 7 / 14 / 5
C...=...... / -0,87417 / 150 / 132 / 98 / 0,0002 / 97 / 53 / 83 / 49 / 61 / 37
C...=...1... / -4,25104 / 8 / 9 / 4 / 0,0006 / 3 / 5 / 5 / 4 / 0 / 4
C...=...2... / 2,12371 / 4 / 6 / 4 / 0,0005 / 3 / 1 / 5 / 1 / 4 / 0
C...=...3... / 0,06143 / 1 / 1 / 1 / 0,0005 / 1 / 0 / 1 / 0 / 1 / 0
C...=...4... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
C...=...C... / -0,31616 / 81 / 71 / 54 / 0,0001 / 58 / 23 / 46 / 25 / 37 / 17
C...@...... / -1,06547 / 28 / 30 / 26 / 0,0004 / 22 / 6 / 28 / 2 / 22 / 4
C...@@...... / 1,00164 / 30 / 31 / 29 / 0,0005 / 25 / 5 / 26 / 5 / 25 / 4
C...C...#... / 2,69024 / 3 / 3 / 0 / 1,0000 / 0 / 3 / 1 / 2 / 0 / 0
C...C...(... / -0,31389 / 142 / 157 / 120 / 0,0002 / 94 / 48 / 99 / 58 / 81 / 39
C...C...... / 0,43451 / 269 / 274 / 214 / 0,0001 / 167 / 102 / 160 / 114 / 131 / 83
C...C.../... / 2,12277 / 25 / 19 / 14 / 0,0004 / 19 / 6 / 16 / 3 / 13 / 1
C...C...1... / 2,12515 / 60 / 66 / 47 / 0,0001 / 41 / 19 / 46 / 20 / 32 / 15
C...C...2... / 0,62185 / 24 / 23 / 9 / 0,0010 / 18 / 6 / 17 / 6 / 8 / 1
C...C...3... / 1,56351 / 6 / 8 / 5 / 0,0002 / 6 / 0 / 8 / 0 / 5 / 0
C...C...4... / 0,0 / 0 / 2 / 0 / 0,0000 / 0 / 0 / 2 / 0 / 0 / 0
C...C...=... / 1,93824 / 64 / 51 / 46 / 0,0000 / 41 / 23 / 34 / 17 / 30 / 16
C...C...C... / -0,50297 / 165 / 160 / 124 / 0,0001 / 104 / 61 / 99 / 61 / 80 / 44
C...N...(... / -5,75006 / 4 / 1 / 4 / 0,0005 / 1 / 3 / 0 / 1 / 2 / 2
C...N...1... / 6,25028 / 4 / 3 / 3 / 0,0001 / 3 / 1 / 0 / 3 / 2 / 1
C...N...=... / 3,81370 / 6 / 6 / 3 / 0,0006 / 3 / 3 / 4 / 2 / 3 / 0
C...N...C... / -2,37413 / 3 / 5 / 4 / 0,0010 / 0 / 3 / 3 / 2 / 0 / 4
C...O...(... / -1,44166 / 25 / 27 / 20 / 0,0002 / 16 / 9 / 15 / 12 / 14 / 6
C...O...1... / 1,56163 / 17 / 10 / 6 / 0,0010 / 11 / 6 / 8 / 2 / 2 / 4
C...O...2... / -5,18636 / 8 / 9 / 7 / 0,0003 / 8 / 0 / 7 / 2 / 7 / 0
C...O...3... / 0,0 / 0 / 2 / 0 / 0,0000 / 0 / 0 / 2 / 0 / 0 / 0
C...O...C... / 0,62882 / 34 / 35 / 30 / 0,0003 / 20 / 14 / 14 / 21 / 12 / 18
C...S...(... / -5,56206 / 10 / 7 / 3 / 0,0012 / 8 / 2 / 7 / 0 / 1 / 2
C...S...1... / 0,0 / 0 / 2 / 2 / 0,0000 / 0 / 0 / 1 / 1 / 2 / 0
C...S...C... / -8,37876 / 8 / 10 / 5 / 0,0002 / 5 / 3 / 7 / 3 / 3 / 2
C...[...#... / 8,68375 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 1 / 1 / 0 / 0
C...[...(... / 0,25049 / 11 / 12 / 8 / 0,0000 / 9 / 2 / 10 / 2 / 6 / 2
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I...... / 6,25474 / 2 / 2 / 4 / 0,0016 / 1 / 1 / 1 / 1 / 0 / 4
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Cl..(...... / -0,87891 / 18 / 21 / 8 / 0,0007 / 7 / 11 / 11 / 10 / 4 / 4
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K...... / 2,31318 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
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N...(...1... / 12,44000 / 2 / 0 / 0 / 1,0000 / 2 / 0 / 0 / 0 / 0 / 0
N...(...2... / -19,43947 / 1 / 0 / 0 / 1,0000 / 0 / 1 / 0 / 0 / 0 / 0
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N...+...... / 0,62173 / 10 / 8 / 0 / 1,0000 / 3 / 7 / 4 / 4 / 0 / 0
N...... / -1,44181 / 50 / 35 / 19 / 0,0009 / 18 / 32 / 13 / 22 / 8 / 11
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N...1...... / 0,81502 / 7 / 6 / 3 / 0,0008 / 5 / 2 / 1 / 5 / 2 / 1
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N...=...... / -1,25138 / 10 / 7 / 4 / 0,0009 / 5 / 5 / 4 / 3 / 3 / 1
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N...C...... / 2,87163 / 23 / 18 / 14 / 0,0003 / 10 / 13 / 8 / 10 / 8 / 6
N...C...1... / 4,00455 / 3 / 4 / 3 / 0,0005 / 2 / 1 / 1 / 3 / 2 / 1
N...C...=... / 0,0 / 0 / 2 / 3 / 0,0000 / 0 / 0 / 1 / 1 / 2 / 1
N...C...C... / 1,93591 / 15 / 7 / 9 / 0,0003 / 6 / 9 / 2 / 5 / 4 / 5
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O...(...... / 0,80891 / 128 / 154 / 100 / 0,0001 / 88 / 40 / 98 / 56 / 72 / 28
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O...(...2... / 0,0 / 0 / 4 / 0 / 0,0000 / 0 / 0 / 4 / 0 / 0 / 0
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O...(...C... / 0,62126 / 80 / 101 / 64 / 0,0002 / 57 / 23 / 61 / 40 / 44 / 20
O...(...N... / -4,81058 / 3 / 0 / 0 / 1,0000 / 0 / 3 / 0 / 0 / 0 / 0
O...(...O... / 3,25171 / 18 / 22 / 19 / 0,0006 / 12 / 6 / 14 / 8 / 15 / 4
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O...-...... / -3,12862 / 8 / 6 / 0 / 1,0000 / 2 / 6 / 3 / 3 / 0 / 0
O...... / -1,06051 / 264 / 273 / 185 / 0,0001 / 173 / 91 / 170 / 103 / 124 / 61
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O...1...... / 0,25417 / 28 / 19 / 16 / 0,0004 / 20 / 8 / 15 / 4 / 12 / 4
O...1...C... / 9,99690 / 7 / 4 / 3 / 0,0008 / 5 / 2 / 3 / 1 / 1 / 2
O...2...... / 4,74811 / 9 / 11 / 8 / 0,0003 / 8 / 1 / 9 / 2 / 8 / 0
O...2...1... / 0,0 / 0 / 2 / 1 / 0,0000 / 0 / 0 / 2 / 0 / 1 / 0
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O...=...... / 0,05981 / 196 / 194 / 133 / 0,0001 / 128 / 68 / 125 / 69 / 88 / 45
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O...C...... / 0,62266 / 110 / 110 / 83 / 0,0001 / 71 / 39 / 63 / 47 / 52 / 31
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O...C...2... / 8,50065 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
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O...[...=... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
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P...... / 1,75392 / 3 / 4 / 0 / 1,0000 / 2 / 1 / 3 / 1 / 0 / 0
P...O...... / 1,75411 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
P...O...C... / 7,37495 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
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S...(...... / 0,81510 / 31 / 27 / 19 / 0,0003 / 29 / 2 / 27 / 0 / 17 / 2
S...(...C... / 3,99633 / 22 / 16 / 15 / 0,0001 / 22 / 0 / 16 / 0 / 13 / 2
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S...(...O... / -5,19145 / 5 / 7 / 3 / 0,0003 / 3 / 2 / 7 / 0 / 3 / 0
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S...-...... / 1,19092 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
S...... / 6,99637 / 65 / 57 / 38 / 0,0003 / 52 / 13 / 47 / 10 / 32 / 6
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S...=...... / -3,68907 / 7 / 3 / 0 / 1,0000 / 3 / 4 / 2 / 1 / 0 / 0
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S...C...=... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
S...C...C... / 3,05851 / 17 / 22 / 10 / 0,0003 / 14 / 3 / 16 / 6 / 8 / 2
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S...C...S... / 6,80833 / 1 / 1 / 0 / 1,0000 / 1 / 0 / 1 / 0 / 0 / 0
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S...S...... / -2,93996 / 7 / 4 / 2 / 0,0013 / 7 / 0 / 3 / 1 / 2 / 0
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S...S...C... / -4,06133 / 7 / 4 / 2 / 0,0013 / 7 / 0 / 3 / 1 / 2 / 0
S...S...S... / 1,93339 / 2 / 1 / 2 / 0,0005 / 2 / 0 / 1 / 0 / 2 / 0
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S...[...P... / 3,06024 / 1 / 2 / 0 / 1,0000 / 1 / 0 / 2 / 0 / 0 / 0
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S...c...1... / 6,62112 / 4 / 0 / 0 / 1,0000 / 3 / 1 / 0 / 0 / 0 / 0
Ni...... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
Se...... / 3,81376 / 1 / 0 / 1 / 0,0005 / 1 / 0 / 0 / 0 / 1 / 0
Se..H...... / 7,93579 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
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Si...... / -5,37960 / 9 / 7 / 8 / 0,0003 / 8 / 1 / 7 / 0 / 8 / 0
Si..[...(... / 2,12226 / 9 / 7 / 8 / 0,0003 / 8 / 1 / 7 / 0 / 8 / 0
Si..[...3... / -1,06444 / 2 / 1 / 2 / 0,0005 / 2 / 0 / 1 / 0 / 2 / 0
Si..[...C... / 2,87298 / 4 / 2 / 3 / 0,0001 / 4 / 0 / 2 / 0 / 3 / 0
Si..[...O... / -5,37860 / 2 / 1 / 1 / 0,0006 / 1 / 1 / 1 / 0 / 1 / 0
[...#...... / -2,37962 / 2 / 3 / 0 / 1,0000 / 1 / 1 / 1 / 2 / 0 / 0
[...#...[... / -2,75312 / 2 / 3 / 0 / 1,0000 / 1 / 1 / 1 / 2 / 0 / 0
[...(...... / -0,69127 / 51 / 46 / 33 / 0,0002 / 33 / 18 / 34 / 12 / 29 / 4
[...(...1... / -6,12204 / 2 / 1 / 0 / 1,0000 / 0 / 2 / 1 / 0 / 0 / 0
[...(...2... / -0,12683 / 2 / 1 / 3 / 0,0012 / 2 / 0 / 1 / 0 / 3 / 0
[...(...4... / -3,87680 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
[...(...=... / 0,43428 / 12 / 9 / 0 / 1,0000 / 4 / 8 / 5 / 4 / 0 / 0
[...(...C... / -2,18633 / 25 / 31 / 29 / 0,0008 / 22 / 3 / 25 / 6 / 26 / 3
[...(...F... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 0 / 1 / 0 / 0
[...(...Cl.. / 10,00239 / 2 / 1 / 0 / 1,0000 / 0 / 2 / 0 / 1 / 0 / 0
[...(...N... / 11,49628 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
[...(...O... / -1,99909 / 12 / 8 / 5 / 0,0008 / 7 / 5 / 8 / 0 / 4 / 1
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n...c...... / -0,31530 / 11 / 11 / 11 / 0,0005 / 7 / 4 / 7 / 4 / 5 / 6
n...c...1... / 2,49556 / 10 / 7 / 6 / 0,0003 / 6 / 4 / 5 / 2 / 2 / 4
n...c...2... / -6,68282 / 1 / 0 / 0 / 1,0000 / 1 / 0 / 0 / 0 / 0 / 0
n...c...c... / -0,31098 / 8 / 9 / 7 / 0,0003 / 5 / 3 / 6 / 3 / 5 / 2
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o...... / 3,06045 / 6 / 4 / 1 / 0,0018 / 3 / 3 / 3 / 1 / 1 / 0
o...1...... / 4,18494 / 3 / 3 / 1 / 0,0011 / 1 / 2 / 2 / 1 / 1 / 0
o...1...c... / 1,93520 / 3 / 3 / 1 / 0,0011 / 1 / 2 / 2 / 1 / 1 / 0
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o...c...... / 1,56310 / 5 / 3 / 1 / 0,0017 / 2 / 3 / 3 / 0 / 1 / 0
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o...c...2... / 0,0 / 0 / 1 / 0 / 0,0000 / 0 / 0 / 1 / 0 / 0 / 0
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s...c...n... / 0,0 / 0 / 0 / 1 / 0,0000 / 0 / 0 / 0 / 0 / 0 / 1