NMPC 223-2-butyloctyl alcohol (1-Octanol, 2-butyl) (19800)
  -OEChem-10132317103D

 39 38  0     1  0  0  0  0  0999 V2000
   -1.1118    3.0017   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.8396    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2351    0.0727    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.6110    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.1793    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -0.4088    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -0.8618   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.3498    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.3919    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -1.0149   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.0052   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -2.4761   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.8953   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.4456   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.9942    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.4258    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1655   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    1.0227    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.3637    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.2204    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4424    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.1525   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.2944   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.4342    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    2.8062    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    2.5538    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.9339    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6456    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -0.4745   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.5709    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.4951   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -2.0596   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123   -2.5621   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -3.0383    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -2.9431   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.5978   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.3415   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -1.4183    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.1515   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19800

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00004D5800000001

> <PUBCHEM_MMFF94_ENERGY>
5.0995

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12841375 25 18410290350254551047
12916754 54 18272375244066074208
14123255 352 11097850800295847335
14178000 29 18340766065340494175
14350574 20 17775289361653704674
15501527 24 17895197722827524462
187816 3 17749111097016965699
20112054 13 9583524217464042819
20300324 65 18260834752719768196
20374829 77 18413103965934474931
20388580 30 18265615557968010829
20621476 21 17560817519427656030
20645477 70 17902212744963710063
20671657 53 18337673135021209205
20724930 31 17775286075576552786
20871998 22 18339913939576432417
20871999 31 18259978258883873447
21061003 4 16845283921770890416
21426921 1 18337954463668715268
23402539 116 18041284283532812682
23557571 272 18342460283630563172
23590187 135 18131630080541163894
2838139 119 13190332504593119422
2916195 48 11025796509335625063
3268164 11 18041279864175125652
328317 168 14056719058334351170
56616090 284 18186805802594097474
58807428 26 11599734977596058181
603831 33 17895470328485714250
621550 5 18060416923880466160
7364860 26 17979066416942530065

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
10.67
2.43
1.05
7.78
1.38
0.19
-9.8
-3.22
-2.74
-0.88
0.42
0.2
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.435

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
