61466
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6626   -0.0838    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.8239   -0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.0842   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -1.2726   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.9727    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -1.1078   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.1336    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.2170    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1054   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.2354   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.0604   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -1.0766   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -2.4470    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.5870   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.8404    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -1.8674   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.9815    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.5504    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -2.0912   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -0.6730   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    1.6979   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    1.7200    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -0.0658    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -0.7206    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.6965   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.6889    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.8399    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.8009   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0078   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.8999    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -3.2284    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -2.5176    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -2.6384    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61466

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
11 0.66
12 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F01A00000034

>  <PUBCHEM_MMFF94_ENERGY>
19.8016

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18341612585977270387
11769659 78 18413101762557911439
12251169 10 18342455911390532094
12346645 6 18335421300832032972
12932764 1 17561078163263814789
13296908 3 17095516301326989405
13533116 47 18412259562895923803
13760787 19 18342462581395576173
14144814 61 18413108389692468629
14251717 144 18335133198330732090
14325111 11 18412828001384779341
15279307 12 18340206418153847494
15442244 35 18339925900759560848
15536298 74 18342455941692718970
15669948 3 17774156937100605215
177051 138 18343863316207020103
18186145 218 17385720292323882425
19422 9 18411982463957715579
201361 129 18339366369927401540
20279233 1 15936682756930878081
20281475 54 18411133666772137783
20559304 39 18343018908815589984
20645477 70 18260255356825095111
20871998 22 18266456500022719254
21501502 16 18342458144768205887
22445834 79 18411980273418873506
2255824 54 18334298682327625198
23048698 100 18409451396828151553
23402539 116 17917985054564492109
23463225 33 18413107234219620102
23598291 2 18411986840566398116
42 15 18412546487658261651
58051976 100 18336829697690826013
581208 293 18334008428210830192
7364860 26 18413387661857397584

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.82
1.99
0.82
0.38
0.51
0.02
1.47
0.78
-1.68
0.04
0.19
0.04
-1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.665

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
