8190
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.8242    1.7380   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.7015    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.1271    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.5120   -0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.9245   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.8056    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.5251    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.4068    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.6115    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.4494    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.4403    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -1.9611   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.1186   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.9623   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.3447    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    2.4009    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.5271   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.6221    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.4849    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -0.2698    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.5717    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -1.1295   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -2.1004    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.4513    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -2.4548    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.9705    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -2.9799   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -1.3151   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.9543   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -1.9554   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8190

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
203
79
185
11
171
137
62
120
75
43
42
96
80
172
81
119
31
76
25
134
9
63
128
101
144
71
166
21
64
35
112
177
136
126
113
93
202
159
18
85
4
161
102
129
44
72
165
182
52
67
3
146
1
198
36
158
34
139
23
183
138
38
55
97
7
141
163
131
46
54
174
186
99
83
82
32
118
2
51
48
103
37
133
100
193
69
179
201
114
176
107
132
19
65
95
74
191
26
127
110
181
60
49
156
59
73
104
91
116
28
162
77
57
58
22
78
189
155
169
108
53
15
39
86
147
40
184
122
121
175
151
188
88
125
90
24
154
70
153
197
194
14
61
123
173
195
190
98
12
115
106
140
87
187
143
84
41
94
47
192
111
170
109
117
142
29
50
66
178
17
13
27
164
152
200
68
89
45
135
92
56
196
33
160
130
168
10
16
105
30
150
124
157
180
20
145
199
148
8
167
149
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.28
2 -0.56
3 -0.56
30 0.4
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor

>  <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>
00001FFE0000004F

>  <PUBCHEM_MMFF94_ENERGY>
31.6805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056332733821664881
11769659 78 18410853269752993161
12006461 19 18343023263796357482
12841375 7 18408888446785033830
14123260 362 9655287189762469666
14251705 54 17974296713646937691
14251710 61 18409735088097898011
177051 138 18342738545934670043
17834072 14 18337094744401792093
17834072 8 18186793657217329373
20291156 8 18410856607153896931
20524608 308 18119245060953480333
20621476 51 17829586389096159186
20621476 91 18118095049801865498
20645477 70 18116708719835743563
20653085 51 8862671225972158537
20671657 53 17967806171795140957
20711985 344 17168693125188017021
20724930 33 18410012104671279873
20828058 19 18411135874669956521
3086196 2 18272646831621907265
4416823 128 18410575089037336450
449060 23 18335424538794288410
58143232 49 18411699910844038738
59391676 29 18339922744185419167

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.3
2.34
0.94
0
0.04
-0.03
6.73
-0.49
0.44
-0.23
0.04
-0.01
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.946

>  <PUBCHEM_SHAPE_VOLUME>
143.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
