NMPC 221-2-bromolauric acid (66980)
  -OEChem-10132317093D

 38 37  0     1  0  0  0  0  0999 V2000
    5.9268   -1.6846   -0.2041 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    1.9570   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.9861    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.4756    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.0477   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.2025   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.6834    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.3476    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.2146   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    0.3507   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.9448    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775   -0.1756    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.3967   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2120    0.4915   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.8872    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.5565    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -0.3315    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.1194   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.0553   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.2840   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.0470   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.5446    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.7601    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271   -1.4262    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.2089    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    0.8577   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.3181   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    1.4319   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.1942   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9055    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -2.0044   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493    0.0028    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.2592    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.2848   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874    0.3028   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162    0.1010    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848    1.5743   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    2.8058   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66980

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
269
166
389
45
162
375
80
126
377
285
243
124
210
111
353
7
51
23
20
30
167
173
149
153
42
223
181
31
18
368
78
160
54
148
13
250
50
232
260
68
186
151
331
89
6
310
267
154
121
90
321
64
342
134
100
62
172
86
296
387
261
145
219
379
9
327
53
77
272
46
156
192
98
301
182
349
69
21
19
129
381
138
147
259
388
270
38
59
5
130
240
125
376
302
208
370
79
199
343
4
120
254
255
251
48
8
39
22
161
227
32
29
112
276
324
28
175
390
37
16
198
300
146
185
102
140
2
60
215
222
165
128
384
226
358
258
334
268
206
391
27
104
238
163
299
290
207
159
11
314
229
43
369
304
231
335
340
119
132
10
209
289
66
297
84
282
234
378
52
178
354
280
320
49
67
357
127
382
55
114
213
248
239
366
319
110
352
188
236
142
35
44
336
136
74
41
351
281
56
317
70
117
176
194
144
88
364
201
341
65
386
190
362
365
143
211
184
180
91
63
383
14
152
265
241
12
169
360
372
228
122
72
271
291
113
191
34
58
318
97
244
168
17
139
305
197
75
24
316
333
216
71
385
322
57
106
36
313
26
350
218
312
131
220
33
150
293
118
292
221
3
105
356
363
247
25
298
309
329
189
99
96
108
286
355
230
246
196
279
76
174
40
346
315
287
200
262
15
155
205
193
141
328
47
338
177
367
288
323
157
359
87
374
347
85
115
187
242
278
224
344
339
257
183
103
295
158
306
249
93
202
82
204
73
123
237
225
252
332
233
81
361
95
133
253
94
371
275
195
203
311
337
256
283
277
330
101
179
263
380
235
303
92
217
171
214
61
348
308
164
274
326
345
107
116
135
245
294
83
273
212
137
284
266
307
170
325
373
264

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
13 0.29
15 0.66
2 -0.65
3 -0.57
38 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000105A400000001

> <PUBCHEM_MMFF94_ENERGY>
4.79

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18333733508224677171
125118 31 18260269633840017965
13167372 99 18200880577926742425
13533116 47 17095515146049573626
1420 363 17967254191404594731
14251732 16 18336830887724041827
14251764 46 18202563960293475823
15716309 27 18272932726747816751
17834072 33 17846495954338285031
17834076 25 17060338509465742791
20157964 124 18413389839347768422
20281389 69 18201719540064473833
20621476 8 18113617851174386679
21130983 4 18412547617762246105
21150785 3 14117798041664095081
21315763 28 18411982434341259391
220451 1 16056880222130106823
22224240 67 18113336419321799107
23035841 295 17131832058644890407
23521765 1 18341895173862317351
300161 21 18130784581346819247
34797466 226 15339123467654992512
42788 4 18410294696719386527
4463277 17 18411138026844379573
8209 1 18260832578907251255

> <PUBCHEM_SHAPE_MULTIPOLES>
302.9
22.55
1.29
0.78
29.21
0.23
-0.06
1.47
-0.52
-2.88
0.04
-0.41
0.07
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.684

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
