110976
 OpenBabel05082101313D

 48 48  0  0  1  0  0  0  0  0999 V2000
    3.5458   -0.6621    0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -2.5749    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    0.5288    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4593    1.3632    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    0.5786    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    1.3250   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.0621    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.1822    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    0.6662    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    0.3969   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    1.7837   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2110   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.7404   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    0.2783   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -1.4176   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869   -0.2740   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438   -1.2534   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844   -2.4537    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    0.2037   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    1.6421    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    2.2975    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -0.2713    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.2241    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    2.1676   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.7336   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.5176    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.6463    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.8287    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    1.8091    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    0.0068    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.0525   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.0002   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.9441   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.3981    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    2.4410   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    2.0443   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.6712   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -1.4941   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -0.3722   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -0.5642    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457    0.8055    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.5531   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.7735   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -1.6004   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -0.7520    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -2.8922   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -2.1982    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -3.2262    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  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>
110976

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
136
31
61
120
27
128
8
54
74
67
28
102
19
116
152
30
55
79
43
70
13
48
35
2
137
60
86
10
124
4
149
71
21
5
133
40
130
93
46
34
11
23
106
129
14
107
6
26
114
16
151
146
49
135
69
22
3
147
143
52
51
29
56
12
58
53
59
83
100
127
138
44
25
148
17
90
119
115
20
142
103
134
37
9
36
64
91
98
132
7
131
140
18
81
78
41
153
126
99
32
109
89
96
39
24
62
92
76
112
94
139
45
87
150
38
101
145
77
73
63
15
65
50
57
42
117
108
121
113
97
75
141
80
82
33
95
47
72
144
122
125
85
88
123
66
110
111
84
105
118
104
68

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
15 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 18 hydrophobe
1 2 acceptor
6 1 3 6 10 13 15 rings

>  <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>
0001B1800000001F

>  <PUBCHEM_MMFF94_ENERGY>
14.2956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15502387716012357908
10670039 82 14490755577467737910
10730089 47 18408881810992086811
11056379 131 18187919548724622061
11089746 13 15864067663595938172
11128504 68 17748826319548059829
117890 112 8358259246181011957
12633257 1 16056589984924558493
13073987 5 17918269831426931736
13955234 65 17630593716689383672
14123256 34 17489596640525814030
1420 369 16128653020612028132
14223995 32 11598357247152354099
14251732 14 18334298690822581765
14251751 18 18343294843041856598
14251757 5 17896044415685486331
14251758 9 14692578697825792209
14251764 18 14045736058760622417
14251764 30 18343301496557842041
14455015 7 17846778520774849945
14528608 73 16443061699358781117
14774955 27 14129061421646752581
14951699 99 10807924998657371362
15799311 1 18340784658512602419
16079462 125 11169908390660708925
17844677 252 18060698407969532513
193927 3 17418097598157724457
20567600 247 18343297046402472303
20621476 21 18342181111447503983
20645477 70 17632856443094677696
21196832 93 16082506668788654843
21315763 191 18342179934441601865
22765269 38 12540693743297106845
2303208 19 18272647983216298889
2767999 5 12540693734770430455
2838139 119 14707200003193377805
3089732 80 18272934942650540559
33382 64 18131353003214968339
3472631 163 15430613847703550734
34797466 226 17675927625159000285
439807 62 18410293588786934623
465052 167 17775570844450145508
5104073 3 17203605956585504865
7495541 125 18201717362136135937
8217 86 17968381268754949499
8863177 126 18059571455674090255

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
17.3
2.11
1.62
20.36
1.17
0.18
10.21
-6.08
0.43
0.13
-1.64
-0.4
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.072

>  <PUBCHEM_SHAPE_VOLUME>
220.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
