NMPC 1655-β-Sinensal (5281535)
  -OEChem-12162313043D

 38 37  0     0  0  0  0  0  0999 V2000
   -2.2317    3.3728   -0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.4744   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.0222    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -1.4376    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.4038   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.8193   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1165   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.8362    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.1209   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.5624   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    1.0695    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.8984    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.3475    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.6725   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    2.2295   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.8454    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -3.4216    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.6857   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -1.7991   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.3560    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -1.7784    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.8926   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.9614   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.4304   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.6374   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -2.7106    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.7152    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.9567    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.1739   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.1385    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.4851    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.6833    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.2285    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.4351   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    0.9969   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    2.0076   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.1248    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.5285    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281535

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.12
12 -0.15
13 0.14
14 -0.3
15 0.5
16 -0.3
2 0.14
23 0.15
29 0.15
3 -0.28
33 0.15
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
4 0.14
5 0.14
6 -0.29
7 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 8 hydrophobe
4 2 3 4 9 hydrophobe
5 5 6 7 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096FF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4429

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408601478587420949
10646746 165 18273214231551694146
11615756 56 17988072421858311048
12596602 18 16806174387781400186
13294875 104 17902226720053996730
14123250 116 17702674237341501257
14251764 75 18052554170196791137
14957384 54 17604420791646227340
18186145 218 17988927738883774568
18981168 100 18269824346412978451
192875 21 18188473787481638245
20621476 82 18198043971308482368
20767249 271 18413670218785954774
21427221 339 17605535679388428184
21524375 3 18341051817762220967
21639500 275 15769210691229010130
22749437 52 18339351968527388324
23402539 116 18268708497115295879
23557571 272 18198920282113022519
23590187 86 18058437888897164328
3524813 1 17916300709307010464
526903 126 18341608183984003357
539174 4 17243542400828921042
5939293 188 16893139895040147637
8050 44 18271802376537151231
81228 2 18267316515162091363

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.28
3.1
1.55
5.69
0.86
0.69
3.24
-0.31
-3.24
-0.33
1.06
0.33
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.723

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
