NMPC 290-2-tridecanol (15449)
  -OEChem-10132317313D

 42 41  0     1  0  0  0  0  0999 V2000
   -6.0580    1.3037    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.4545    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.3276   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.3628   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -0.4993    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.3847    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.2703   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.4577   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -0.5745    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.3417    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    0.1000   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7972    0.5084   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -0.7837   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -0.2921    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -0.7239    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.3903   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.2552    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.6128   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.6549   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.2910    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.4352   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.7692    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -0.7190    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.2884   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.5523   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.1985    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.7995   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    1.3518    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -1.5283   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117   -0.8072    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.7064    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -1.2226   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.3794   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026    0.8914   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    1.3760    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438   -1.0364    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.7108   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0397   -0.2588   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.6649    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    0.3352   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248   -1.1488   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.7309    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15449

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00003C5900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2103

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18187364333479357687
11315181 36 18334297587432705137
12091667 2 18060137648543747087
13533116 47 17240752953262489152
14123256 10 18410855464428416834
14251764 18 18260265244076888482
14251764 46 18409729565439530519
14729087 3 18131349687489978257
17834076 25 18410292518764681582
18006028 8 18343582949522055216
20281389 69 18040150721758144820
20621476 8 18113617854693887476
21315763 28 18411981377236238965
22224240 67 17530962505999638298
23402539 116 18273491286922563997
23521765 1 18341894099429273422
33684 2 18260265248308552083
42788 4 18410855468728652397
4463277 17 18412262839565476544
57583515 80 18411140238071905867
59567204 34 18272089337037438721
59755656 520 17530678840168126890
8209 1 18333168375520508270

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.04
0.88
0.64
9.54
0.07
0
-0.47
0.09
-0.63
0.04
-0.08
0.01
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.056

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
