61407
 OpenBabel05082101303D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.8865   -0.0658   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.9004   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.2976    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.0034   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.0336    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.0993   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    1.9342   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.2017    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    1.2262   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.5646    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.2538    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.5094    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -1.2203   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.3578   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.6236   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    1.9409    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.0883   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.9161   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -1.3133    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.8486    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.5893    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.1866    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.3878    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.6119   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.0933   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    2.2451   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    2.8461    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.8748   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.0441   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.2652    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    0.3407    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    0.5100    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.2034    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.2188    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.9985   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    0.5516   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -0.4134   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    2.3009   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    2.8703    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    1.2953    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61407

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
163
123
91
33
3
147
265
29
213
144
31
203
165
185
5
171
135
116
149
110
198
63
26
200
60
190
275
159
214
35
145
77
168
130
58
238
30
49
266
215
124
11
44
227
279
142
148
267
97
243
19
38
22
45
179
244
271
12
258
178
87
27
94
146
101
15
172
277
43
90
61
7
232
20
70
34
164
269
201
226
223
225
54
112
136
184
197
206
249
187
108
246
155
37
156
115
132
221
81
73
181
8
259
117
237
109
47
191
133
21
154
66
202
36
212
114
71
59
127
67
175
48
99
194
55
68
239
167
224
280
78
72
69
80
128
141
235
65
131
105
32
76
182
86
211
39
13
62
218
276
64
56
119
137
103
40
263
151
216
24
207
25
4
195
107
134
95
93
205
254
150
129
253
42
84
82
252
264
104
268
2
28
140
210
180
177
138
152
121
153
139
85
196
274
158
89
169
228
6
245
50
125
270
256
257
166
199
251
79
16
83
193
162
188
46
236
143
75
250
220
92
231
98
102
113
173
17
23
278
261
176
100
160
273
217
157
189
230
53
51
204
120
248
174
260
255
9
208
209
52
241
14
272
10
242
240
111
222
57
186
126
106
183
161
219
234
88
118
122
192
18
229
247
170
233
41
74
96
262

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
12 0.06
13 0.66
14 0.42
15 -0.29
16 -0.3
2 -0.57
38 0.15
39 0.15
40 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
4 8 10 11 12 hydrophobe
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000EFDF0000007B

>  <PUBCHEM_MMFF94_ENERGY>
16.024

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187635912619595893
10681291 71 17458352935227632964
10730089 88 17060345080723754697
12173636 292 18187361073452078243
12346177 29 12391248079805486627
12363563 72 14261356851181333992
12410352 35 10231750089739607481
12892183 10 11458414774132337390
13103583 49 8140993562441762900
14123260 362 17967534596813012589
1420 369 10591756606416674229
14251764 38 17976252762213340000
14341114 328 12180136357918850133
14429115 67 10159694703356859833
14848178 5 11095872744934484429
15003188 33 17774171097713502244
15342168 16 17095523989524190655
16752209 62 15984831384739366586
17834072 14 12247674946619339841
1798214 55 17167861980438623924
18186145 218 17095516301591006234
19107657 9 17095522928651470022
19752476 56 18408321099328634360
19784866 34 17749388182668936136
20645477 70 14620501372111818875
20671657 53 14476954593198844403
20871999 31 18201717405339159511
21069387 34 13398621780008915443
21713013 43 17416689248358897302
21864079 5 17604416415005863845
22079108 93 17385733499791442617
22182937 141 17604721099890675689
22646028 28 12175623996610949429
23253445 4 14996576053750815517
23402655 69 18412269449831277636
23503958 8 9078850583527456998
23557571 272 17916287510814468275
23559900 14 17203603792412526082
23596394 208 16630239307501912288
251288 83 10663816365302378262
2637199 183 18335707087523242659
2838139 119 17975698604574867084
3009799 131 18337400362239233694
32948 21 17561082449825799177
4463277 69 12679457573509408136
474 4 17531246196593950092
49207404 50 14707205483381522321
5161694 15 16988837281064294659
633830 44 17967813859992536854
6442390 28 16588323673435099051
8988823 20 8430015544010583675
960060 61 15841548587132267656
9882013 296 13334747812219348297

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.21
2.04
1.66
4.55
0.43
-0.14
6.5
3.2
0.57
-0.04
-0.19
-0.42
-1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.106

>  <PUBCHEM_SHAPE_VOLUME>
190.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
