NMPC 380-3β- lup-20(29)-en-3ol (Lupeol) (649177)
  -OEChem-10152314513D

 49 52  0     0  0  0  0  0  0999 V2000
   -2.7965    0.9878    1.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -1.3808    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -1.9208    1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.3965   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -0.4401   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.3934    0.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    0.6542   -1.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.5429    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.7507    0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.5914   -1.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4031    0.0467   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130   -1.2423    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0417    0.6881   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8751   -1.6828    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -0.3942   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    0.9712   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    0.8570   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    0.2134   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -0.9583    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.4790   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    0.5918    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.8792    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.7501    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.1565   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -2.1977   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.5780    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    2.7818   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -1.0797   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -2.2546   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    0.6907   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5331   -0.1907   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0397   -1.9964   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   -1.0260    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.3138   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    1.2858    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710   -2.2569   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -2.2721    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    1.3760   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    1.6449    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.5483    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.2168    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    1.0529   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -3.1261    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8900    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    2.9061    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    2.7975   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    3.6249   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -1.1260   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975   -3.2151   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
649177

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
279
338
163
240
306
212
277
106
234
289
196
110
199
218
113
84
265
335
103
31
193
319
251
62
342
247
175
183
133
276
298
346
242
235
152
317
54
181
224
85
158
291
122
188
101
205
82
140
318
3
79
249
296
259
339
227
284
288
323
197
195
297
300
326
176
174
333
117
40
164
309
267
49
344
20
57
179
160
236
225
173
180
241
1
329
311
336
253
56
43
214
87
217
155
310
108
250
231
33
9
258
324
143
331
93
151
189
38
59
269
314
226
182
261
322
270
30
207
275
320
123
245
10
129
347
109
26
308
39
340
177
58
99
246
194
304
204
7
281
170
61
316
229
280
60
192
278
312
19
190
334
118
98
131
186
127
138
75
161
307
201
132
172
67
119
305
154
77
48
90
232
50
287
315
112
168
223
337
327
157
95
237
137
159
210
257
97
330
13
208
41
96
341
295
263
230
34
83
271
211
68
8
273
222
213
100
116
290
124
27
91
46
18
274
147
303
42
187
130
216
92
16
285
239
63
302
293
325
153
268
6
233
74
121
264
141
255
11
321
105
136
292
120
198
135
21
102
88
144
171
150
166
114
69
301
206
203
134
29
142
254
89
294
256
200
76
221
149
328
215
244
32
104
162
243
345
260
51
4
313
165
28
128
17
73
191
139
343
248
178
115
238
220
252
86
184
12
80
282
71
169
72
299
78
228
272
37
45
25
53
209
81
5
286
55
332
111
70
202
219
185
266
64
52
167
22
44
23
66
107
262
146
24
125
14
94
283
35
47
145
156
15
65
36
126
148

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.34
13 0.3
14 0.3
15 0.57
16 0.24
17 0.2
18 0.09
19 0.09
2 -0.57
20 0.3
21 0.36
22 0.54
23 0.44
24 -0.15
25 -0.15
26 0.57
27 0.06
28 -0.15
29 -0.15
3 -0.57
4 -0.57
42 0.15
43 0.15
44 0.37
48 0.15
49 0.15
5 -0.66
6 -0.3
7 -0.34
8 -0.51
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 7 10 17 23 rings
5 5 11 12 13 14 rings
6 18 19 24 25 28 29 rings
6 6 8 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009E7D900000002

> <PUBCHEM_MMFF94_ENERGY>
69.1105

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272652350849885747
10533779 47 12750972065423858205
11524674 6 16773793723716260831
12082328 90 18413105035993410925
12539745 222 17989491810926239985
12592606 108 17988920094322055263
13617811 41 16443066088862564590
13668630 136 18342458106361510918
13673619 4 18131066022058984273
13885169 127 18411418380998416129
14118638 360 16081641189353635341
14251764 18 17989488533322646113
14251764 46 18409446994908510256
14347424 109 14764337271481349778
150020 25 18041000648330165571
15183329 4 18407760317721618907
15352257 5 18343301478792982191
15419008 145 12031517548757572963
15510794 2 18409165527988958546
15840311 113 18261395585259867412
15980000 95 16370443346391773477
16728433 110 17846774122728547240
17134984 74 18336546028656487226
1818759 1 17917715690625403463
18365409 1 16951138381676065283
19301679 30 16987728887797702126
20281389 69 10015588307100008691
20554085 129 13190338002304368804
20771845 140 16271642296524115094
21095086 128 18272651255833704903
21150785 3 17385725789766041623
21267235 1 17917712387626630776
21360443 126 17167868590425474194
21781051 124 17632582685873557030
21781055 127 13901643972712355001
21792934 111 11887959839241779779
21792961 116 17917709059702456169
221357 26 18261956255071067508
22956985 138 16627454056087231862
232437 2 18344147004336872719
23522609 53 17701847520282651376
23576562 1 14996865319592830175
246663 6 18131351903829973431
249057 3 16225771843875606511
3178227 256 16558747923381914026
33532 11 18343300357790518151
34797466 226 18113335336536450740
4325135 7 18040435494757678567
439807 62 18272653441750609798
44317340 157 18271801380469359040
45377200 153 18262240040650883723
4625314 4 18334294288465311613
465052 167 17989487407904025532
5385378 56 14189585108597236333
54039377 194 17988647346829679534
5470011 282 18409167735676300524
5937810 71 12974151958233603991
636775 72 8286215955213355471
9995097 26 18186526518519907115

> <PUBCHEM_SHAPE_MULTIPOLES>
553.16
31.58
2.05
1.06
42.07
0.23
0.1
11.83
-6.55
-3.5
-0.04
-0.5
-0.1
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.624

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
