80960
 OpenBabel05082101303D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.8775   -0.8329    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -2.6994    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -0.8055   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    0.6579   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.3044   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    1.1645    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -1.2114   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    1.1342    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.0196    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.9776   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.9142    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.6215    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.2597    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    1.6455    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -0.3067   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.4648   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    0.5127   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    1.8984   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -1.4484    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -0.9166   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    1.2977   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    0.7647    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -0.7131   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -2.3435   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    0.5503    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    2.1884    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -1.5955   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.1683   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    0.1121    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    1.5442    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -3.0806   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -1.7040    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    2.9781   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    1.5087   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    2.0943   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.1338    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.5654    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.0991    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -1.3831   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.5438    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821    0.0719   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.5363   -1.8733 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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80960

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.66
12 0.42
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 13 14 15 16 17 18 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>
00013C4000000094

>  <PUBCHEM_MMFF94_ENERGY>
25.279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 11167933628516779436
10968037 57 9583222947489681357
11543360 7 17417806197817405127
12403259 415 18337687329292224890
12596602 18 17023182790316783656
12633257 1 14056726729124524624
12670546 177 17704346658935896935
12788726 201 16736672136071360074
13103583 49 12035734154548603157
13583140 156 17385724733130364273
14123255 352 18335420188319497540
14178342 30 17604160340730103298
14251732 14 11671779420944986736
14251732 17 18334852788869550560
14251764 30 11743545643964204893
14251764 38 18268991990684190552
14420673 8 8718556050881561325
14480069 147 13038370085029305964
14951699 99 17603874433726574708
14957384 54 18113611326765895960
15061688 2 18335416842112803487
17780758 139 11602813601500255244
18186145 218 18269850717654750127
19782 4 18261393317005119655
19784866 135 8862949389386516430
20281475 54 8358246047398722098
20645477 56 18341341083746134458
20765182 33 17097191863080594936
21095088 737 18060700593495443081
212916 134 17385726867876848707
21304303 282 17603851331140005395
21315763 191 10231766616736416966
21401589 2 18260275122707586457
21403212 168 10809886459709982087
22950370 63 9583228483253970530
23559900 14 17987519204612921494
2838139 119 18343293778364785912
312425 83 17273143375457181629
328317 168 18341609317354131620
341906 21 18040442096264772340
445580 182 13623514758588124164
6328613 192 18187939365713833878
633830 44 17701557120568997003
7097593 13 11892492039066871243
9981440 41 18333167267292839827

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.08
2.75
1.44
11.88
0.17
0.02
-10.14
1.54
-0.39
0.17
-0.44
0.09
1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
707.328

>  <PUBCHEM_SHAPE_VOLUME>
213.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
