61331
 OpenBabel05082101303D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.6034    0.4026    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -1.9960   -0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    2.6079    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.8640   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.3280   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.2466    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.4353    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.3539   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.1987    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.9531   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.3108    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.1472   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.6996    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -1.0961   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6738    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.1675   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999   -0.0357   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -2.9164    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    1.6837   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    0.0897   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    0.7599   -2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.2507    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    2.2470    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.1278   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -1.1122    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -2.0305   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -1.0645    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.9917   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -0.1475   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -3.6847    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -3.3989    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.4078    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61331

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
226
108
201
154
203
158
221
99
195
183
231
172
37
184
135
156
240
53
115
41
125
188
132
122
87
178
50
227
76
144
47
46
146
179
189
200
19
126
93
220
209
182
238
137
142
82
89
152
216
36
241
159
186
107
121
98
72
86
208
177
39
78
29
233
96
170
192
97
185
90
94
171
224
229
85
205
197
21
127
165
61
198
225
140
206
54
42
11
139
64
207
84
14
119
55
103
164
223
194
40
160
111
232
2
150
60
128
24
213
143
136
148
243
167
134
118
35
3
105
130
214
234
88
199
176
12
100
124
169
66
16
26
56
196
106
32
112
31
77
204
239
149
91
219
58
109
83
79
191
131
73
123
104
10
153
63
27
101
120
246
18
157
173
57
181
212
117
110
133
138
70
68
4
230
145
28
52
80
175
190
218
9
71
113
151
166
174
5
17
38
43
25
193
95
74
34
44
129
237
48
67
102
247
162
168
242
215
236
163
59
114
65
33
92
23
244
30
161
81
45
245
13
20
141
69
8
62
217
49
202
210
116
235
75
222
147
7
180
228
187
6
51
15
22
155
211

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 0.2
5 -0.14
6 0.08
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 5 8 9 12 13 15 rings
6 6 10 11 14 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000EF930000006C

>  <PUBCHEM_MMFF94_ENERGY>
75.8567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410284805504896179
10366900 7 17489874817358018082
11315181 36 17704077287630486048
11458722 379 18411982438209296607
11578080 2 17897697999411280556
12236239 1 18113900438183623424
12346177 29 18202557397773183071
12363563 72 17775011218727577532
12553582 1 18339938064233504792
12592029 89 18260834748482895059
12670545 2 18113899329897659302
12670545 47 16773795926728202932
12788726 201 18269845228765907792
14115302 16 18333735736263002332
14386348 63 17489871531428461998
14787075 74 12607103145876562917
15099037 51 18410571778097534333
15375358 24 17988924474671550534
15415430 112 18336273426485545718
16752209 62 18336540504304820232
17804303 29 18412825819773358597
17834072 14 17917706932960090392
17870717 6 18059307495046141807
17977361 122 18336536136349473475
18186145 218 14345796045834077940
18981168 100 9366254109797429658
19862831 5 18259989275269246268
200 152 17967814916818229292
20279233 1 17275107223725741934
20645476 183 18040437715419638523
20681677 155 18408047307852854160
20871999 31 18412267241690605821
21486144 27 14490484122396312868
21652331 79 10015576203782246878
22854114 59 14908178647044632900
232386 152 18412546552193528028
23402539 116 18272645710683123509
23402655 69 17603874412082412918
23557571 272 18131351869992864576
23559900 14 18272932735126709112
26918003 58 14045740426451978519
3004659 81 18260546689374144694
3084891 72 18340205198303831963
57005193 9 18335978692749834310
58051976 100 18040437723988103959
74978 22 18262801898869422085
81228 2 17916044372769160720
9709674 26 18126839636884668683
9882013 296 11815900058717065156

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.14
2.1
1.13
3.7
0.81
0.09
0.88
1.74
-1.49
-0.54
0.69
0
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.576

>  <PUBCHEM_SHAPE_VOLUME>
194.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
