61452
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1394    0.2798    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.1935   -0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.6976   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.4153    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.5752    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.5571    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -0.8129    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.4758   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.8391   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.0186    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    1.2703   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    1.0230   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3858    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.6747    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.1962    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.3468   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.2847   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.7958    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -2.4341   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.9719    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.6230    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.6939   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -0.2115    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    2.0787   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533    1.6408   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    1.3083    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    1.3747   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    3.5427    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.7498    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    2.7040    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61452

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.28
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
4 0.14
5 0.06
6 -0.14
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F00C00000031

>  <PUBCHEM_MMFF94_ENERGY>
27.6019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335417958761790647
11132069 177 17676490532099276103
11615756 256 18410579478467929008
11615757 297 18201722838324849115
11715629 250 18261386762906157446
13081056 2 18409169900439745407
17834072 33 18130783490984080983
18186145 218 18343303643435192362
19107657 162 10375865281730122398
20645477 56 18335139812406093255
20645477 70 17989213612012887974
21249577 43 18334293162788533469
21652331 79 18335701654437391197
22959321 60 18259986006519565779
23503958 25 18187089442207652372
23559900 14 17604152501981939454
27216 239 18261391182923169529
5104073 3 18041563529658900435
5281201 14 18271531905340519222
573450 72 14634866440527103429
633830 44 18272651208177770503
7808743 9 17827086405145289772
90316 7 16009022844237648021

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.59
2.07
0.93
0.94
1
-0.06
3.34
0.37
2.09
0.17
-0.27
0.09
1.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.915

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
