89612
  -OEChem-10101916253D

 55 54  0     1  0  0  0  0  0999 V2000
   -1.2741    2.4251   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.6082   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    1.0931    0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5542    0.3328   -0.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2112    0.0784   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.3863    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.7075    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -1.0192   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.3476   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.5187   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.3209   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.6675   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -2.3152   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -0.6170    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    0.5629    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4357    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    2.6919   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -3.6997   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -1.6773    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    2.0436    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.4670   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.0100    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    0.4549   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.2802    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    1.3775    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.4837    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.2167    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.9753   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -1.8122   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.5965   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    0.4527   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    2.4486   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    1.4236    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.7226    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.2736   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -1.6706   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.5333   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252   -1.9273   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -2.4027   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -0.7420    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.3725    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.3893    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.4699    3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -0.2834    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.3931    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.5665    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -0.7062    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    2.9194   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    3.5924   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.6555   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -4.1353   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -4.3676   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -2.6823    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4832   -1.5617   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858   -1.5942    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89612

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
46
90
84
27
5
44
92
33
87
88
17
83
42
15
101
11
96
38
69
35
81
113
2
51
50
79
112
24
95
32
100
30
117
45
68
118
48
18
102
66
43
93
99
70
13
36
22
49
107
116
103
85
57
41
97
21
58
109
114
76
94
105
10
28
80
60
111
31
3
71
98
59
72
77
104
91
39
64
78
55
75
47
61
115
65
53
14
106
86
110
62
6
56
54
74
37
108
82
63
4
89
52
73
19
20
25
40
29
26
12
16
7
67
8
23
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
17 0.56
2 -0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
5 3 5 7 11 13 hydrophobe
5 4 6 8 12 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00015E0C00000001

> <PUBCHEM_MMFF94_ENERGY>
18.3886

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 14201114613485744360
12523318 42 17988924483387981649
12549972 3 15335510391279416509
12596599 1 18200614556579492183
12596602 18 18130781274807349970
12633257 1 18202014208848623000
14251764 75 8212774113867889303
14429380 30 18262799704067924023
14844126 61 18262236604017390433
15415430 10 18410572915899793069
15880784 105 18412823607833819440
18927931 339 18114751421423334430
19433438 48 18340218435514403153
20028762 73 18412258463353063622
20621476 91 18337936970619931088
23402539 116 18113337488066658888
312425 54 17774450373593175690
339767 52 18343014523870272007
392239 28 17417814001704553307
559249 180 18407758132521962837

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.72
3.17
1.74
19.54
1.55
-1.41
10.74
-3.65
-3.96
1.51
-1.91
-0.63
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.875

> <PUBCHEM_SHAPE_VOLUME>
242.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$