NMPC 953-Decanoic acid, methyl ester (8050)
  -OEChem-12012313103D

 35 34  0     0  0  0  0  0  0999 V2000
   -5.1846   -0.6846   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    1.3636    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.4909    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.3240    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.4217    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.5859    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -0.3429   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.2277   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    0.5688   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.6777    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -0.2355   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    0.1396    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -0.0280   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.1294    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -1.1529   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.9739    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    0.9756   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    1.0755    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.0751   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -1.2505   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.2227    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.0100   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.9833    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.8532   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.9107    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    1.1715   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.2636    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.3006    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.3231   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471   -0.8218    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.4340   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -0.9225   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    0.5939   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873    0.5746    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2345   -0.7951   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8050

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001F7200000001

> <PUBCHEM_MMFF94_ENERGY>
2.1955

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408322194597678511
11315181 36 17749114408990625617
12091667 2 18343302574494451923
13533116 47 16660631931145588272
14123238 8 18040434390798057003
1420 363 18412268341196887218
14251718 22 18343021094610863794
14251764 18 18408603651729888370
14251764 46 18130787862954761502
17834072 33 18272931652414928060
17834076 25 18333731321226434986
187816 3 15769777961392231034
20281389 69 18187362134488127484
20645477 70 17845942814486294438
20767249 213 18410575101842954596
22224240 67 14490473114827766984
23402539 116 18272928336773983364
23521765 1 18341895194693458630
33684 2 18409165511405194503
3545911 37 18273215300460584558
42788 4 18410856564483389536
54446538 1 18334859424056394468
59755656 520 18260542350856321687
8209 1 18410573989446424951

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
19.04
0.89
0.6
8.33
0.1
0
0.45
-0.34
-0.37
0
0.07
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.39

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
