NMPC 364-3-Methyl-4-(phenylthio)-2-prop-2- enyl-2,5-dihydrothiophene 1,1- dioxide (6420230)
  -OEChem-10152314463D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.7855   -0.2154    1.3147 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    2.0398    0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -1.6199    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    0.2441    2.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.7121   -0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0209    1.4549   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.3862    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.2840    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.1908   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.3397   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -0.8348   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.5736   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131   -2.1576   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.3399   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.3398    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.4873   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.8076    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.7211   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.4403    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.4766    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.9340    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.9427   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.4000   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    3.0204   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    2.9624   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.7356   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448   -0.1793   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.5613   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.8571   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1766   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.0399    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1978   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.9900    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -2.6142   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
29
34
25
18
23
42
22
15
55
30
10
17
41
45
47
46
43
26
20
32
49
51
38
53
35
4
56
2
8
19
50
16
28
21
11
33
52
6
54
44
37
48
1
31
40
39
7
36
13
12
27
24
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.09
10 0.14
11 -0.29
12 0.1
13 -0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.2
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 0.24
6 -0.28
7 0.24
8 -0.04
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0061F70600000003

> <PUBCHEM_MMFF94_ENERGY>
31.6371

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14057004940015969198
10764073 3 16821687066831432737
10968037 57 18130795499137991622
11127187 94 17312831476011470065
11615756 256 9439103374141543866
12186901 62 15285365028705762529
12363563 72 18333734615297598124
12553582 1 18263666042263350930
12596599 1 17845666849577921782
12824470 246 18060137647968935539
12892183 10 16486977280119130058
13296908 3 18269272374986796468
13583140 156 16343695500234592928
14178342 30 17417544505306994286
14341114 328 14907887332313859714
15163728 17 14202778076221810511
15375462 189 16988271096663026061
16752209 62 17603857858635174704
16945 1 17531250513104875072
17834072 14 18411130351120571846
18186145 218 16081378465766347668
19141452 34 18341896247446015797
19862831 5 15864069875366796144
19868273 293 14996284716869758224
200 152 17989200451842117838
20645476 183 14707201128411577441
20645477 70 18335415837274955636
21069387 34 18411420639169609733
22079108 93 9583518737650113229
22182313 1 16662341825934476409
22907989 373 17023485061144995607
231179 274 11458420202865419974
23402539 116 17822280254382046733
23526113 38 17823410681543472421
23557571 272 17894621561571025516
23559900 14 17312822697926901032
27216 239 9150301230193804148
2748010 2 17387137678776709529
3082319 5 15647068048980452104
3286 77 18060413659515176241
33382 64 18055353802263960919
392239 28 16198996553738100074
4028521 119 12251898183440007487
56616090 284 17530961402061115827
76465 3 18337099095283050442
81228 2 17967250866831571165
90316 7 14333401246911465985
9709674 26 18333447664243009092
9882013 296 13901907833980653043

> <PUBCHEM_SHAPE_MULTIPOLES>
366.39
8.27
2.22
1.7
1.89
0.12
0.5
-5.83
-0.97
-0.33
-0.79
-0.95
0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.906

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
