NMPC 1569-Tridecane-3-methyl (110848)
  -OEChem-12162311403D

 44 43  0     1  0  0  0  0  0999 V2000
    3.5786   -0.7704    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -0.3855   -0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3416   -0.1601   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.6089    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -0.0149   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -0.4530    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    0.1619   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    1.1322   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.3031    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.1088    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    0.2563   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.8377    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6351   -0.1077    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642    0.5244   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.4748    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.8636    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.7563   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.4267   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.9327   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.7032    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.3535    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    1.0795   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -0.3034   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.1539    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -1.5469    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.2559   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.1221   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    1.6221   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    1.2956   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.3989    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -0.0028    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -0.8385   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -2.1942    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -0.8733    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.3504   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -0.0836   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    1.4566    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    2.9085    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.7286    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    0.2058    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7532   -1.1976    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9726    0.2063   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7671    0.2286    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.6167   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110848

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 12 hydrophobe
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>
0001B10000000001

> <PUBCHEM_MMFF94_ENERGY>
1.6118

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18408042902002430831
125118 31 18260551108637426005
13167372 99 18272092656007434601
13533116 47 17749383716309442474
1420 363 17603589620858355399
14251732 16 18339363067086774171
14251764 46 18343582927820202990
14729087 3 17748821892243944989
155225 6 17829895683151337972
17834072 33 18131631209753195742
17834076 25 17489587853138932983
20281389 69 18409165498277926905
20621476 38 8430328934610053328
20767249 213 18272089401012515471
21130983 4 18341898498013997689
21150785 3 14045741551728252296
21315763 28 18341612594735964329
220451 1 12685096994497144456
22224240 67 18113899373385577851
23035841 295 10735877266665681805
23402539 116 18260265265752425487
23521765 1 18341895178046462871
300161 21 18335416885347358539
33684 2 17821447941412702386
42788 4 18334014982109475247
4463277 17 18411138030970593781
8209 1 18408605846484673711

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
21.77
1.17
0.78
23.52
0.4
-0.02
3.67
-0.73
-2.29
-0.18
-0.28
0.09
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.191

> <PUBCHEM_SHAPE_VOLUME>
189.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
