11449
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.2246    1.5448    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.7234   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.9007   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.6997   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -0.0266    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    0.9231    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -1.4887    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6993    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.6643   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -1.8646    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.7476   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    1.9402   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.4049   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.2961   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.1856    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.1650    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.9494    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    0.2508    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.7971    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -1.6877   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -2.1234    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.6587    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -2.7146    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -2.1148    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11449

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
195
68
126
194
33
200
196
92
189
150
197
110
177
28
198
6
179
148
184
104
161
119
192
16
181
63
190
82
178
5
205
12
201
135
174
176
106
125
17
136
86
185
3
171
74
7
65
202
188
30
166
44
120
165
37
191
90
54
51
182
167
94
155
35
18
70
204
160
59
105
11
116
62
48
113
112
199
8
31
183
115
55
39
4
29
67
56
107
149
95
156
101
2
102
140
14
127
34
84
87
32
73
80
91
40
89
187
146
43
50
93
203
9
38
83
175
137
152
13
173
180
159
128
157
53
186
58
46
10
47
15
158
45
108
138
75
41
114
169
129
52
57
97
147
25
88
79
172
20
100
164
69
118
168
61
122
60
134
117
154
21
151
85
77
24
42
170
23
49
19
142
111
141
81
66
153
71
36
72
132
22
27
144
145
26
99
78
64
130
96
162
131
76
206
103
139
143
121
98
133
124
123
109
163
193

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
10 0.06
2 -0.57
6 0.06
8 0.51
9 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
00002CB900000044

>  <PUBCHEM_MMFF94_ENERGY>
6.6142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16271926047099885452
11031198 65 14851870435882371105
12716758 59 18341609270109790497
12932764 1 17988651821510342400
14390081 3 9511455615693804450
18342897 137 17915469289585420918
20201158 50 18334851753561191314
20653085 51 16805594889429932901
23552423 10 18261401099638808300
3248919 1 18334010622902318552
369184 2 17846779598236569865
75552 356 18411419509994306466
8030462 33 18339647836081796452

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.75
1.75
0.94
2.18
0.55
0.13
0.94
0.15
-0.32
-0.26
-0.24
0
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.802

>  <PUBCHEM_SHAPE_VOLUME>
122.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
