2969
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1905    1.1937    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    1.4722    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -1.5646    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -1.2331   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.2397    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.6083    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.2497    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -1.1796   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    0.5159   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.3399   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.9901   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    1.0636    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.0380    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.6363    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -0.1571   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.7275   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -1.5821    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -1.8131   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.1888    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -2.6982    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.8235    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    0.6053   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.6399   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.5554   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -0.0678   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    0.1916    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.5901   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.7601   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.6008    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    2.1580   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    2.3374   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.6528    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2969

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
20
152
87
63
177
3
83
164
6
8
74
137
115
31
11
174
4
131
163
150
86
69
149
24
7
109
52
96
29
160
103
148
43
170
112
36
32
126
34
101
154
122
13
85
151
173
25
104
64
110
82
140
23
162
156
44
67
98
159
106
30
80
38
12
107
79
37
172
10
169
28
145
141
46
166
97
123
5
2
176
61
133
51
146
71
18
84
116
89
17
168
114
147
111
60
142
105
27
56
119
155
48
108
161
93
130
91
139
19
47
41
22
157
134
9
76
39
143
95
57
21
40
165
99
125
88
58
128
171
153
90
14
75
54
33
118
35
135
72
15
167
49
77
117
121
129
100
59
102
26
68
42
53
138
70
16
45
81
120
62
132
55
124
92
65
175
78
66
73
113
127
144
50
94
136

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
12 0.66
2 -0.57
32 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00000B9900000014

>  <PUBCHEM_MMFF94_ENERGY>
2.3316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17703498944482744687
122479 349 18260553312044812579
12654215 9 18343589542597086674
13922767 16 18410855421853731970
14123255 352 18339078306338944576
14251710 61 9367347041772729901
14251732 17 18410567397299353832
14252887 29 9655279441673031999
177051 138 9583513209753019839
17834072 32 18264494060303030404
1798214 55 18261114041447329549
18186145 218 18272103672883183803
19782 4 18412820313197984833
20281475 54 9583512144785954651
20621476 13 18129372859914846961
20645477 70 17703803491412190654
20724930 31 8935004767685172892
20767249 271 18259984847258242989
20767249 442 18260546723332677055
20767249 462 18333450962703903133
20871998 22 10015572909621361211
22959321 54 18341334396903859089
231179 274 18342741844764764154
23402655 69 18060421296156880509
23500284 214 18260272945169476083
23590187 173 18338229380282930485
305870 269 18334572477702876874
4028521 119 18413390917226375605
548570 60 18334855017825864317
8050 44 18270963569371521129

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.61
2.13
0.96
5.36
0.12
0.06
5.73
0.81
0.28
-0.21
-0.45
0.04
1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.798

>  <PUBCHEM_SHAPE_VOLUME>
150.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
