132317711
  -OEChem-06192423303D

 35 36  0     0  0  0  0  0  0999 V2000
    3.0830    1.4170    0.4372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    0.0155   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.6080    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.8812   -0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.8597    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.1140    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.7966   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.6347    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.3190   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3471    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.0026   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.1436    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.9959   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.7021    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    0.3716    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -2.3040   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -1.7462    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.9177    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    0.2196    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.9598    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.2392   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.3857   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.0427    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    1.6759    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.3824   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084    1.2292   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.3529    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.1533   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    0.6785    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -2.6954    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -3.0391   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.2134   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -2.2602    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -2.1244   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
33
45
51
28
41
46
14
50
26
7
8
54
38
23
44
10
36
47
20
48
3
27
5
2
55
35
12
42
43
22
37
11
15
19
32
6
18
53
52
16
40
13
30
21
25
56
31
4
49
24
29
57
39
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.2
11 0.62
12 -0.14
13 0.05
14 -0.14
15 0.18
16 0.18
17 -0.3
2 -0.57
27 0.15
3 -0.66
34 0.15
35 0.15
4 -0.57
5 0.18
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 4 acceptor
5 1 4 10 12 13 rings
6 3 5 6 7 8 9 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>
5

> <PUBCHEM_CONFORMER_ID>
07E3020F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8827

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 8718820973296380179
11089746 13 8502376598630319258
11287383 113 18260266382137811224
12236239 1 17060338526767041808
12596602 18 16200151044762210123
12633257 1 16487258815742529535
12916754 54 18411142398403701176
13167823 11 18202285775171906811
13675066 3 15338837530032908356
14251718 22 17967814976704950936
14341114 328 16845576413386389191
14911166 2 16009029514422195177
15209294 21 12463577261984426127
15239154 128 8286197249453640875
15375462 189 17346596387073237313
16752209 62 16081082666999903737
17349148 13 16153421740399011672
18785283 64 18124586737734287024
193927 3 17916876707524408598
19489759 90 16226042292853701236
19784866 170 14189586229905232137
200 152 18344145886358238904
20279233 1 17822297864333295320
20300324 65 17458060456718952173
20374829 77 17821723940437830021
20432913 95 18341619221712363683
20645477 56 10879993562294603665
20645477 70 18409451345837365018
20871999 31 16515408469249534437
21267235 1 17988934353634329974
21503847 285 10952045650422107850
23379529 103 17534642687567207499
23402539 116 16877936139908019524
23557571 272 17967811656400176389
23559900 14 18260263066449646872
26918003 58 18272371988359343249
2838139 119 7925643176461065795
2871803 45 18114178618646429923
312423 11 18059028198003231416
3268164 11 16805314488258258831
3286 77 18411983533647360220
33382 64 18341901809376092283
33824 294 18411418398009454418
474 4 17630590418803255712
4990 188 17967530168543500800
5104073 3 18130506310800567658

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
11.71
1.64
1.15
1.08
0.79
-0.03
4.73
0.29
-0.76
-0.17
0.89
-0.18
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.648

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
