23368
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.2580   -0.5649   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.5699    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.4159   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -1.4964    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.3174   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -0.4607    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.5445   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.4207   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.2357   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.3116    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.1004    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.0041    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -0.9140    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.7966    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.6666   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    1.0981    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    0.7204   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    1.1806    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.3009   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.8970    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.3696   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.9594    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    0.8011   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    1.2701    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299    0.8412   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -0.7386    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231   -0.4388    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321   -1.4118   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -1.6991    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    1.2182    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.6180    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    0.0958    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -1.0089   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.5389   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.0263   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170    0.6998    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.5750    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    1.8864   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23368

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
12 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 11 13 14 hydrophobe
3 12 15 16 hydrophobe
4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00005B4800000003

>  <PUBCHEM_MMFF94_ENERGY>
20.4705

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410573994126533688
10968037 39 17894630370674913143
11315181 36 18341614845979296601
11858739 19 9439410137985718824
12091667 2 17385439925939227645
12236239 1 17988927760020806168
12596602 18 18272091578323610267
12916748 109 18410011022935782588
13073987 5 17967807198366255712
13533116 47 18114739335580984698
14123238 8 17312821567442718718
1420 363 17458348528395911050
14251718 22 14851609886023230273
14251731 8 13110962028526903324
14251732 16 18410012173622904203
14251752 14 15841557336033059378
14251764 18 18343580763145954411
14251764 46 17917991680828377223
14933364 13 17703793625824585232
15183329 4 13110967504720864985
15242439 84 12679458698774976254
15716309 27 18333448746843786619
17834072 33 16008755731378431926
17834072 8 12463570685867321576
17834076 25 17132114649653493983
19489759 90 10881396530773742023
20281389 69 16128656340695354499
20621476 66 17989492913561638073
20645477 70 18336824174695926570
20767249 13 11963390738968791574
21054139 6 12685099219354040425
220451 1 15482670186765180612
22224240 67 17822288019704075426
22896161 15 18187082892582901475
2297311 6 18412269415186761333
23035841 295 18343584031695467278
23218964 4 12679464187706205220
23402539 116 8070028861344511195
23536379 177 17275107214861552514
23559900 14 13118293624180647127
29717793 49 9151176476189014858
3014965 18 15841279138517316148
34797466 226 18412552033115272972
3545911 37 18408321094811822034
42788 4 17775286066632871937
4463277 17 18060701693186587712
474229 33 15357698586807914049
5104073 3 17677887933562736584
542803 24 17489867141671217880
57583515 80 8142087563563025133
59682541 35 17895196661543445304
59755656 215 12175633875442399436
59755656 520 16271922723290850549

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
18.74
1.11
0.93
0.4
0.04
0
0.92
1.36
0.15
0.06
-0.18
0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.441

>  <PUBCHEM_SHAPE_VOLUME>
190.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
