10947
 OpenBabel05082101303D

 47 47  0  0  1  0  0  0  0  0999 V2000
   -3.8561    0.5375   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.1294    0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2802   -2.0862   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.0437   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.4195   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.2579   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -0.6719   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.1912    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.2919    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.6888    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.1109    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    2.4259   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.4666    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    2.6604   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.4921   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    0.6039   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.8945    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.5096    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.5053   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.6901   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -3.5609   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -3.8263    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -3.2032   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -2.0914    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.4587   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -1.5883   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.2069   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -1.4029   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.5282    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -0.7809    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.1249    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -1.2084    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.7669    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.2618    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.3060   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.8239    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.7162   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.4114   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    3.3057    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.5709    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    3.5649   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    2.8608    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.8645   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    1.9081   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.2010    3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -2.5772    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -2.4824    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10947

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
16 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002AC300000070

>  <PUBCHEM_MMFF94_ENERGY>
21.5503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18040443196330281628
11321824 6 17907847749664412032
11615756 56 18411978031630613366
12011746 2 18411417285238073372
12596599 1 17346609564043535767
13140716 1 18339086002629844690
13544592 271 18410853269768927875
14178342 30 17838322000657553144
14251711 518 18190452964520542394
14251745 187 18198903604801925976
14251764 3 17316161905627842031
15881359 60 18128244782595844826
18219364 16 18270413774903310738
19930381 70 18341607071445257071
20645476 183 17022620875118047625
20905425 154 17907007379209625540
22721475 48 18411709763715585932
2334 1 18123755523811437190
23590187 152 18339355366036118158
2748010 2 18266751357399826678
2803657 2 16173966871020091644
2897 32 16031839591598892108
3524813 1 18410018714757888774
57483677 51 18263936612128414012

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.11
3.8
1.4
0.74
0.04
0.42
0.88
-0.47
0.1
-0.05
-0.29
-0.5
1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.26

>  <PUBCHEM_SHAPE_VOLUME>
212.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
