23367
  -OEChem-10261500243D

 33 33  0     0  0  0  0  0  0999 V2000
    0.2948   -0.2691   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -2.0574    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    0.7620   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.3354    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    0.1888    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.2120   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    1.2792   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -0.8599    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -1.1589    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.3630    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -0.1269   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    0.1315    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.6131   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    0.8717    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    1.1124   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.2576   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    1.5242    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -0.8494    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -1.0921   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -0.5523   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784   -0.3288    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.7099   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.9433    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061    2.0181    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    1.7984   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9474    0.8470    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.8947   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.7046    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -0.5092   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -0.0482    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.8012   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.2611    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    1.6889   -0.0942 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23367

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
102
56
50
34
29
5
72
68
97
10
106
8
93
80
39
28
62
105
66
43
92
14
16
13
7
25
95
2
82
71
9
99
44
40
20
76
73
49
52
3
35
107
24
64
12
98
58
22
88
77
42
38
83
90
100
74
41
31
69
53
17
94
23
19
36
4
79
67
59
89
6
61
96
45
91
63
101
70
47
51
78
33
18
81
103
54
15
27
86
104
26
57
65
48
46
108
21
32
11
55
30
37
85
84
87
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
6 0.06
8 0.66
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005B4700000001

> <PUBCHEM_MMFF94_ENERGY>
18.8913

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18409450288847726449
10354089 29 16732985332128398380
10688039 33 14996279210653010245
117890 112 18040435460967801629
12596602 18 16588027918146114561
12714333 28 18131631184136366129
12730499 353 17917720101398794767
12916748 109 18342741801852170497
13533116 47 18339922597898471090
14251752 14 12607414256802719203
14252887 29 13118273764178094800
14366163 111 17418371393806516139
14528608 73 17775281660407934917
15048467 5 18409729556527952973
15183329 4 13901915479839916459
15885798 251 8070027770286012231
17834072 33 16056875840873067877
17834076 25 18411981360240784741
18222031 100 9367342652332185531
20281389 69 18334856079073260849
20369508 70 11384109726740421094
20374829 77 9943806686285703931
20605781 2 18413107256037237389
20645477 56 18412263960404124367
20645477 70 16271657710892156198
20871999 31 16988265586752950119
212847 35 18410571773633664594
21354914 88 8358257046946779287
221357 26 16774080648178392233
22224240 67 13407081452954779876
22289505 5 17418374692726807416
23402655 69 17418093217296149327
2767999 5 18334288765232438005
2916195 48 18343014515222204393
293599 30 18412826880799066319
29717793 49 13686306776760379192
300161 21 18408317779397814911
3060560 45 16487259885363310468
3472631 163 18337113479112778940
351380 3 10592043548844463653
42 15 13623525749208811398
4340502 62 16226049972750930489
465052 167 9151168774896291857
522135 26 15482672373103870460
5374978 207 16225765211744533708
59682541 52 16773522062011736581
8863177 126 11742966206264207189
960060 61 14189571953127933240

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
15.57
1.3
1.01
20.59
0.31
-0.02
-8.29
-0.42
0.3
0.07
-1.53
-0.15
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.242

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
