NMPC 1272-Mintsulfide (14564587)
  -OEChem-12162305423D

 40 42  0     1  0  0  0  0  0999 V2000
    1.2687    0.1289    1.8831 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4138   -0.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2606   -0.0308   -0.2613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7064    0.1130    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    1.3472    0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5926   -0.9824    0.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7289    2.2751    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.5921    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.7683   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    1.9983   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.7901   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.5552   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.5871   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.2590   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -0.5615    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.8705   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.3962   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -0.1223    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.3125    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.7658    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    3.3208    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.2827    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.9132    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.8343   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.6621    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.4952   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    2.9927   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3784   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    2.1028   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.5562   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.0328   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.4210   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -2.5449    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -2.9064   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.4850   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -0.7162    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -1.2566   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.4498   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -3.5668    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -3.2802   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14564587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
4
2
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
12 -0.28
13 0.14
16 -0.3
39 0.15
40 0.15
5 0.23
6 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
5 2 3 4 7 8 rings
8 1 2 3 5 6 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00DE3CEB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3609

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18269558234660964132
10967382 1 18411982494128195991
11680611 10 17825370908632408977
12423570 1 12409350477773230496
13140716 1 18050565437181616363
13380535 220 18193281792863338788
14178342 30 18055618758516707811
14181834 199 17680139974010595860
14251745 187 18342459304578382330
144361 1 18335425616815294488
14817 1 16329036051220350992
15001771 113 18268150859677008672
16945 1 18341332206254312256
20559304 39 18268430312240970673
20645477 70 17973997655643510783
21501502 16 18268432339011886216
21524375 3 17031626124531885637
22112679 90 17969774194540331072
22721475 48 18341333292775633915
22802520 49 18264220114203100938
2334 1 17617377720045824179
23388829 49 18337953501432354813
23402539 116 18265324179023438884
23419403 2 15742376950469783921
23552423 10 18408891736708863685
23559900 14 18198895929674067544
2748010 2 18265322920286849701
3060560 45 18265042720615018774
34934 24 18341887532798778879
528886 8 18339642364240603250
6992083 37 17906468631370881184
7364860 26 18269836587259773577
81228 2 18191015721205969857

> <PUBCHEM_SHAPE_MULTIPOLES>
333.12
4.68
2.73
1.19
3.28
0.71
0.19
1.82
-0.35
-0.39
-0.38
-0.54
-0.36
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.795

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
