24744
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.3237   -2.3915   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -2.6114   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.4502    0.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265    1.7691   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -0.5273   -0.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    0.1098   -0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.3633   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    0.9931    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.1021    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.5987   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.8403   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.5156   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    2.1454   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.1484   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    2.4066   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    0.7144    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.7558    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.0124    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.4626    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.9063   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.1651   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    2.5200    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.7731    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.7312   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    2.8487    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -1.0328   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    3.3039   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.1518   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.4489    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.5729    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -0.3595    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    1.0752    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    1.2047    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.6076    2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.0486   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    2.2814    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.6345    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    3.4549    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24744

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
171
251
158
233
200
21
215
78
224
292
137
196
257
231
119
236
174
155
221
102
143
239
154
125
147
183
192
210
195
26
164
181
76
208
272
284
144
127
247
166
156
69
19
168
234
111
285
36
249
170
89
123
77
238
66
212
229
241
227
10
173
142
153
112
109
201
148
172
223
205
240
52
222
75
204
27
228
15
182
209
149
49
150
65
145
44
51
175
186
13
50
95
140
232
131
267
255
14
263
67
146
115
73
306
261
105
185
96
163
177
256
188
55
248
103
160
216
230
300
20
291
217
206
64
86
47
152
132
80
139
157
297
135
167
243
198
290
126
273
93
211
271
176
202
220
266
197
253
141
295
242
235
100
43
22
101
28
296
8
48
79
286
161
133
60
165
23
178
117
68
225
259
72
159
57
269
88
276
31
281
85
288
214
118
24
124
94
120
91
279
218
106
199
45
193
136
121
213
250
237
104
37
270
98
151
191
260
46
81
110
39
113
74
54
294
1
275
258
252
84
70
38
207
107
122
130
162
298
134
254
307
32
17
262
9
282
61
129
303
58
280
289
82
83
283
33
299
293
41
278
40
304
274
309
18
30
308
34
87
189
246
99
114
108
5
184
97
16
3
128
264
203
301
25
268
169
2
219
7
287
90
187
244
190
116
62
53
277
179
305
63
11
35
59
302
71
245
92
42
138
6
265
180
12
194
226
56
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 0.12
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.78
21 0.78
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.43
30 0.15
34 0.15
35 0.37
4 -0.57
5 -0.55
6 -0.55
7 0.12
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 10 11 14 17 18 19 rings
6 7 8 9 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000060A8000000FB

>  <PUBCHEM_MMFF94_ENERGY>
89.8066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8646221401841711088
10447042 23 8502361209820591458
10498660 4 18201434770372976353
10681291 71 18342179959594058053
11720765 8 17486780671642331270
11796584 16 11167934724001789005
12390115 104 18342468078864200063
12596602 18 15791733022703521100
12892183 10 17386293086664170923
12978246 48 18334297573651946652
13544653 18 8214139655505461846
13583140 156 17023736798206186783
13965767 371 18042395851044196190
1420 369 8214139672532337044
14251757 17 17845369028409357216
14251764 38 17908133627626861704
14251764 75 18410862040124502881
14341114 328 17240493515056247525
14429115 67 11530480025706856457
14739800 52 18195220408584586696
14848178 5 9151174246732093032
14950920 106 16805870797902473752
15183329 4 12823301152543954251
15342168 16 18199748051502157093
15510800 12 8502386533238659568
18785283 64 18196093235554172255
20621476 91 17604447292211219731
21315763 87 13190626091293130484
21401589 2 18338232768774646744
21458453 9 17535213316589604529
21756936 100 18187650262437601958
21864079 5 18337944585116996485
23227448 37 18411418449010719181
23559900 14 18059293146141427406
25122255 55 11097841991375582216
2838139 119 18271517663508852108
3004659 81 11815889029161966948
312425 83 14188993593069121011
392239 28 17459486622189797699
4463277 69 9439401328780753074
469060 322 17531803683744466967
5104073 3 18336258033539373106
5207 123 9943807768269381099
5252454 2 18412820287433533793
633830 44 17843968031752223967
7808743 9 18410855485919110094
960060 61 14620794903510343216

>  <PUBCHEM_SHAPE_MULTIPOLES>
419.31
12.3
3.05
1.57
0.33
0.01
0.5
11.59
2.73
0.77
-0.1
0
0.17
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
891.568

>  <PUBCHEM_SHAPE_VOLUME>
232

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
