57296238
  -OEChem-04192423163D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.5875   -1.4930   -1.6136 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.3733   -0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.6563    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.0943    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.6656    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.3786    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.8825   -0.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5788   -0.0591   -0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7033    0.5814   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7121    1.1739   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.2904    0.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7603   -0.0743   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.0680    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.5876    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.5831    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.0796   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    1.6535   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.0883    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -0.4177   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.6222   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.3591   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.4040    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.6502    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -1.7714    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306   -0.3261    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57296238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
74
65
81
75
24
80
33
28
47
62
55
78
29
61
35
16
67
38
37
79
72
34
82
3
23
77
50
20
43
69
27
42
15
57
8
49
32
1
51
14
31
56
22
66
21
39
58
17
46
76
41
11
68
10
26
70
36
54
13
52
63
4
30
6
73
53
60
5
7
71
44
25
40
18
12
19
64
9
59
48
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.58
11 0.28
12 0.23
13 0.66
2 -0.57
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036A456E00000002

> <PUBCHEM_MMFF94_ENERGY>
30.5607

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343304742862073234
11769659 78 16660361493485722114
12251169 10 18338525234857504219
12423570 1 16760254044935694301
12491281 212 16200157594529002202
12932764 1 18201708557838210016
13024252 1 17240471499275421599
13172582 1 18202001036141214654
13296908 3 18187640263526721162
13581323 91 16773795926380134263
14617773 55 17556293204834990527
14993402 34 18130782373696498140
15309172 13 18201722851030578206
15775835 57 17704071793686903955
16945 1 18411428322971597527
17844478 74 17821726130702424212
20281407 28 17168152234080645843
20653085 51 11815080909980901451
207724 885 18271799138047472622
21061003 4 18334018271948987488
21256008 23 18410016563322281696
23402539 116 14549012165957211737
23557571 272 15864065460530683014
23559900 14 17458899337257605946
2748010 2 17912649003547460676
276578 36 16701477692378663367
305870 269 16629422250018981003
369184 2 18340195328416192846

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
5.37
1.55
1.29
1.59
0.13
-0.13
-0.38
-1.68
0.42
0.52
-0.7
0.2
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.437

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$