NMPC 1508-Sulfurous acid, 2-propyl tridecyl ester (6420355)
  -OEChem-12162311133D

 54 53  0     1  0  0  0  0  0999 V2000
   -6.3225    0.9825    0.1294 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9365    0.3217   -0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404   -0.0773   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    2.2988   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.2935    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -0.2293   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -0.4063   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    0.4867    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.1642    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.0533   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.4789   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.6370    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296    0.0673    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.1217   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -0.6148   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.8344    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    0.0179    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6404   -1.2038    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6908   -0.8139    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1110   -2.3480   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.1702    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.3706    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.1187   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -1.3036   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.2832   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -1.4820   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.5629    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.3558    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    1.2448    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    0.0303    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.0988   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.1341   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -0.3623   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -1.5582   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7198    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.4677    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790    1.1389    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9339   -0.0118    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    0.2567   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.9583   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698   -0.5801   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.6736   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.6659    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.9125    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409    1.0676   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   -0.5090   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5477   -0.0277    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -1.5512    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5809   -0.4015    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9927   -1.6773    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3198   -0.0427    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0031   -2.0616   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3417   -3.2405   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -2.6035   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420355

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
42
31
8
16
40
38
2
6
22
34
18
50
43
33
52
19
13
29
46
49
37
25
17
51
12
53
39
28
54
26
5
23
47
10
27
7
48
44
45
36
9
3
11
41
32
21
4
20
15
30
14
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.6
16 0.28
18 0.28
2 -0.33
3 -0.33
4 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 4 acceptor
3 18 19 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061F78300000001

> <PUBCHEM_MMFF94_ENERGY>
6.4195

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12089408 11 17822291258890008168
12091667 2 17748829601689135385
14202775 3 18342743992877166878
14251764 18 17748823012201585683
14251764 46 9367345934119501912
14344974 52 18410855504370460952
14428016 248 12679459816052315466
15510794 2 18341898476998512990
16120349 18 17167867491826170636
17093844 174 10592041367808030109
18335252 98 18130791140378967838
21095086 128 18259983769553916850
21095123 145 18409165523725639935
21150785 3 17675925404460259499
21315763 28 18408322189675457509
21362267 20 18273212023549621734
21362267 313 17969213436059512944
22224240 67 17530683212771251530
232437 2 18410856560468211514
23521765 1 18342175553854391604
23528940 14 17417806306126102999
246663 6 18273216404145697907
28498 318 12107783000270775496
33684 2 18410575080373392864
57676310 188 17822005398283041795
59682541 35 17917989486574777850
636775 8 18040721407353945795
67123 10 18409167714765563420
8209 1 18060418002829437996

> <PUBCHEM_SHAPE_MULTIPOLES>
397.83
42.79
1.38
0.8
55.75
0.17
-0.1
11.44
-2.06
-4.58
0.23
-0.97
0.06
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.81

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
