NMPC 584-Amygdalin (656516)
  -OEChem-12012304113D

 59 61  0     1  0  0  0  0  0999 V2000
    0.8876   -1.1315    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.2861   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -0.0760   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.2402   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.5876    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -5.1531    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    2.6664    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -3.2253   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    3.7776   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    2.1220    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -2.0570    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.8149    1.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.9598   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0838   -3.4149    0.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4743   -3.8894   -0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9367    1.9220   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5528   -2.8953    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2983    2.5413    0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8600    0.4728    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4391    1.6221   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2165    0.1980    0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784   -1.4653   -0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4776   -1.4272    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -0.7633   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.7669   -0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1722    1.5263   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.3513    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    2.5813   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    1.1530    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    3.2825   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    1.8543    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.9191   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -1.8565   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -3.5268    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -4.0605   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.9785   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -2.9724    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    2.7817    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.4326    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    1.6294   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    0.1671    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.3562   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.4672    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -2.0380   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -0.4722   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671   -0.8222   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -4.1424   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -5.7571    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.5894    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.5674   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    4.1387   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154    2.1133    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8183   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -2.3027   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    2.8744   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.3359    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    4.1120   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.5734    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    3.4657   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
  7 49  1  0  0  0  0
  8 17  1  0  0  0  0
  8 50  1  0  0  0  0
  9 18  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  1  0  0  0  0
 10 52  1  0  0  0  0
 11 24  1  0  0  0  0
 11 54  1  0  0  0  0
 12 27  3  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656516

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.68
11 -0.68
12 -0.56
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.62
26 -0.14
27 0.36
28 -0.15
29 -0.15
3 -0.56
30 -0.15
31 -0.15
32 -0.15
4 -0.68
47 0.4
48 0.4
49 0.4
5 -0.56
50 0.4
51 0.4
52 0.4
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 13 14 15 17 22 rings
6 2 16 18 19 20 21 rings
6 26 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
000A048400000001

> <PUBCHEM_MMFF94_ENERGY>
87.8119

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339363075449972284
10411042 1 17546164100262939530
10937287 8 18410576206135145310
11136131 41 18334286536039397514
11719270 70 18410849950376653048
12293681 160 17989212568541291016
12788726 201 17396722233653102326
138480 1 17834395623096130854
14257110 125 18336547213402315804
14294032 229 18197786698245689579
14790565 3 18410294756854645164
14849402 71 18264492776334519154
15320467 1 18338236071610564292
15439362 3 18411421696760336318
15538507 32 18051415363865653673
15890870 6 18409730703041894420
15927050 60 18341610447332340934
15961568 22 18114179748444804053
16993438 75 18117566347042027434
18608769 82 18268431415963423195
19053607 189 18337942433186245040
19315958 150 18336550405370690245
19319366 153 18343013363949390540
19611394 137 17751935854580001587
20715895 44 18410856582064458208
21133410 127 18041561325962065068
21133410 221 17126743703542395368
23559900 14 18053371107867965427
245318 6 17750815408976338932
3411729 13 18335700525066603890
4058900 60 18410300193992591794
4073 2 18335424565381867435
5219985 13 18412262878515256796
5265222 85 18196092363812740240
550186 72 18408321112425137285
6058803 2 17984978203444657859
6700243 42 17116678812676674990
67856867 119 18265331707779719015
7288768 16 18041277759277504458
7808743 9 18337670944366400648
99344 41 18409728448199959725
9981440 41 18335425698372246234

> <PUBCHEM_SHAPE_MULTIPOLES>
589
16.16
6.04
0.88
5.78
6.18
0.11
-16.61
-1.45
-2.4
-0.83
-0.69
-0.43
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.232

> <PUBCHEM_SHAPE_VOLUME>
325.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
