114416
 OpenBabel05082101313D

 48 47  0  0  1  0  0  0  0  0999 V2000
   -2.2141   -1.0323    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.4255   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.8104   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3203   -1.6747   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2324   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -1.2270   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -2.8109    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -2.3092    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.1456   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.8745    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.2677   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.1147    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.1771    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.9953   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    0.5231    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    3.3489   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    1.9200    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.4905    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.8344    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.6367   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.9633   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.2078   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.5092   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.1781   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.9979   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -3.8037    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -2.4964    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.9099    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.6408   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -3.0393    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.9225   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    2.7770    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    1.2613    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.3735   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.9098   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.8807    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    1.7408    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    3.9112    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    2.3590    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    2.4491   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    4.0097   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    3.8629   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    1.9702    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6399    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    2.2381    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -0.0588    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.7664    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -1.4005    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  1  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114416

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.06
13 0.66
15 -0.28
17 0.14
18 0.14
2 -0.57
31 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 15 17 18 hydrophobe
4 10 11 12 14 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001BEF000000011

>  <PUBCHEM_MMFF94_ENERGY>
13.4397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.552

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18272089379142215642
11759241 127 17774993600930069575
12156800 1 12991125500201275757
12403259 226 18051706438146492407
12633257 1 18198906911816130416
14251745 187 18201714093570955186
14251757 17 17694812639473054014
18785283 64 17971776595021350857
18981168 100 18124302822877924478
22749437 52 18272373091643802832
23590187 86 18198066876173405566
238 59 17618201928517805013
3524813 1 18271814458322366024
5282940 2 17611756999588911956
58250162 1 17980224172247397500
7064713 232 18272653458619736848
90316 7 18260258642596278708
9925002 15 16550571099992888350

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.37
4.11
1.56
1.19
1.55
-0.21
0.25
2.47
-0.6
-1.16
0.75
0.49
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.844

>  <PUBCHEM_SHAPE_VOLUME>
225

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
