NMPC 1253-Methyl rosmarinate (6479915)
  -OEChem-12162305193D

 45 46  0     1  0  0  0  0  0999 V2000
    1.1195    1.5644    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.4027    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -3.4320   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.7318    1.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -4.2353    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    1.7276   -2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7565   -0.8290   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -0.5400    1.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.8733   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.9324   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9621   -0.4943   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.3374   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.8804   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.0077    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.6009   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -2.1437    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -3.0040    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.5013   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    0.5693   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.1082   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.9654   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.0531   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    0.7208    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748   -0.3223   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    0.3458    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -0.1758    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    2.4916    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.7970   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.1556   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    2.9292   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.0466   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.2302   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -2.4462    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    0.9271    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    1.1349   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.0629   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    1.1416    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -4.2611    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    0.4663    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -4.3393    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    1.5183    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    3.2489    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    2.7909    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.8570   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7481   -0.8794    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8 26  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6479915

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
236
310
192
261
32
134
87
120
352
235
123
146
133
300
90
88
96
273
230
94
285
176
279
204
28
320
327
353
326
223
55
222
356
114
336
249
349
240
340
100
155
291
70
144
116
193
122
308
331
175
98
260
342
234
329
197
281
351
167
189
270
97
59
324
15
46
140
172
309
149
164
341
337
275
65
152
188
37
191
82
276
190
282
14
57
105
73
17
66
67
321
84
216
221
357
195
266
242
45
13
170
107
182
301
38
232
184
24
54
153
19
181
12
304
210
56
138
299
154
199
289
213
145
264
42
226
62
253
9
157
119
243
6
132
83
205
72
263
89
143
41
109
92
80
139
160
4
211
21
103
158
156
136
208
245
346
319
78
227
68
131
169
102
348
8
262
150
317
178
18
295
71
290
40
220
207
335
159
355
325
250
47
212
151
104
314
22
255
64
79
30
180
278
76
303
101
162
16
112
127
225
91
10
332
258
297
168
257
194
183
217
343
271
186
11
63
74
251
34
29
108
288
224
302
269
25
165
359
177
48
311
307
268
43
85
286
3
61
187
330
318
274
241
110
7
354
5
313
229
252
117
31
75
166
350
99
287
52
174
206
27
280
239
345
218
124
36
121
248
312
233
323
298
53
93
277
247
118
135
173
111
283
339
60
306
267
2
126
129
106
51
296
316
86
77
347
294
358
128
338
20
284
171
49
360
265
203
26
58
305
322
161
344
202
334
272
81
137
113
125
115
35
196
333
201
254
179
209
215
39
328
238
50
130
214
148
69
163
200
147
256
293
219
231
259
237
23
228
198
246
292
142
95
44
315
244
141
185
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
10 0.34
11 -0.14
12 -0.15
13 -0.15
14 0.66
15 0.08
16 -0.15
17 0.08
18 0.71
19 0.03
2 -0.43
20 -0.14
21 -0.18
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.28
3 -0.53
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 -0.57
40 0.45
44 0.45
45 0.45
5 -0.53
6 -0.57
7 -0.53
8 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
6 11 12 13 15 16 17 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_CONFORMER_ID>
0062E02B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.4825

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338520854650927364
11070050 100 17986936609520728560
114674 6 18187087226152448418
11475781 23 17314487294053974669
11578080 2 12247096702551511072
12107183 9 17910403784083050721
12596602 18 17632582673420976401
12597179 24 18261956366196424610
13073987 5 18413113853571747641
13402501 40 18113627746230936619
13533116 47 18343022190286466913
13955234 65 18410575127972104264
14341114 328 17346602980270256925
14565420 104 17986662865480278496
146900 427 18131072653356249865
14849402 71 17988920120071189224
14863182 85 18261117400291252820
15142526 21 17485633068638592208
17857418 61 18342176640328052431
18681886 176 15554169293073541320
19301679 30 18334021575670765097
19315092 285 18201153265521243353
19377110 9 17918272060883995593
19438510 23 16341711032925193280
1979834 28 18261115200735266436
20511986 3 18060692901879045909
20775530 9 17683814215553614634
21033648 29 17749100072574330527
21197605 99 18339365287385107687
21421861 104 18059301959113274560
21623969 137 18334293192789877593
22224240 67 18270110357471759456
22956985 138 18043802084247521194
23559900 14 17458354009206859887
23572383 38 18040437707093279475
239999 70 17240489138717058476
3178227 256 18411136936107303024
33824 294 18410572890414955740
3421961 26 18336267838300401500
345986 75 18058732386240967025
427121 178 18200871885609202276
4340502 62 18272088348656285892
46194498 28 17023192642802618447
5104073 3 18341337687060201041
5758199 1 18129660936825802024
7288768 16 17054678403984666432
86090 222 17894925013668303099

> <PUBCHEM_SHAPE_MULTIPOLES>
508.69
15.43
3.64
1.51
25.8
3.26
0.13
0.73
4.58
-7.85
0.83
0.73
-0.55
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.542

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
