NMPC 352-3-Ethyl-5-[(phenylamino)methylene]-2-thioxo-4-thiazolidinone (170221)
  -OEChem-10152314433D

 29 30  0     0  0  0  0  0  0999 V2000
    1.5248    1.7359    0.1571 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    2.2089    0.1300 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -2.0884   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.2110   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.7920    0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -1.0435   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.7524   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.1397   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.1730    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.5974    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.1317   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.3751    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.0327    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.3729   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.4473    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.0416   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.4516    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.8425   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -0.4361   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.7958    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -2.2305    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.2021    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.1838   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -2.5686   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.0319    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.6912   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.7665    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -0.0449   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.7743    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170221

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.24
11 0.38
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.38
23 0.06
24 0.45
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
4 -0.47
5 -0.63
6 0.3
7 0.19
8 0.12
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 5 acceptor
5 1 4 7 8 9 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000298ED00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8453

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703793643225922473
11471102 20 18412545431291654500
11615757 297 18202847656084627265
11796584 16 17022901195001965098
12236239 1 17704356580763907677
12403259 415 17967812743153295165
12616971 3 18060135440366093725
13760787 5 18273215304745073869
13862211 1 18340485548553479862
13911852 28 18048308943507656082
13955234 65 18411696626027715568
14386348 63 17967819353556154995
14573314 32 17312819359792624870
15242439 84 17748543723653203285
15375358 24 18040434416974055801
15788980 27 18342736299756367149
15961568 22 16515972583187190796
17834072 33 17846216691475486125
17844677 252 18335424551785042717
18222031 100 18271242721388284830
19050596 39 17703792518023508243
19489759 90 16515398582361555981
200 152 18272649039482925953
20279233 1 17894916239271155931
20369508 70 18260543399539738602
204376 136 18340207508758737070
20645477 70 18410011022724753598
21065201 7 16877657968098945017
21267235 1 18343028761475802838
22646028 1 17918274255596283973
23402539 116 18272650108782109121
23557571 272 17095804317739300519
23559900 14 17385723590705778344
25147074 1 18129083693400002694
26918003 58 18410858746353175931
29717793 49 17704072863286949709
33824 294 18409166619301087090
34797466 226 16588036730885697319
3545911 37 18336269045655989444
42630746 31 18342457067369841348
465052 167 18335985281752107210
5104073 3 18410577257996179033
5281201 14 18040436594100897901
542803 24 17274827965031342105
7495541 125 18040720264285515478

> <PUBCHEM_SHAPE_MULTIPOLES>
341.72
12.68
1.77
1.04
5.65
0.15
-0.09
-1.33
-0.82
-3.41
-0.08
1.05
-0.11
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.523

> <PUBCHEM_SHAPE_VOLUME>
200.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
