NMPC 099-1-methyldodecylamine (123297)
  -OEChem-10072302133D

 43 42  0     1  0  0  0  0  0999 V2000
    6.1113   -1.3509    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.3309   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.4363    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.5273    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.4104   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2319   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.3704    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.5837    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4230   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.1130   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5891    0.3358    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -0.4867   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.8157   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    0.2776    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2409    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -0.6464   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.7358    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.3556   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.4457   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.8271    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.7250   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3208    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -1.1508    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.5367   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.2877   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.6824    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.5231   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.8656    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.7815   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.3178    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.3611   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.2481   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    0.6565    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -0.7509   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.4241    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.0884    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    0.3395   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.7396   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -2.0237    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986   -1.7807    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    0.5237    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453    1.2098   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9771   -0.3263   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  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 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  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 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123297

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
10 0.27
39 0.36
40 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
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>
0001E1A100000001

> <PUBCHEM_MMFF94_ENERGY>
-6.1679

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18343020000232849959
11315181 36 18060705013871170659
12091667 2 18409449194453875345
13533116 47 18187075118945537930
14123256 10 18260547827202601617
14251764 18 18273216387282417977
14251764 46 18410575093253013513
17834076 25 18410293613997166317
18006028 8 17418374697027016913
20281389 69 18335419062574141157
20621476 8 17240761761834327975
21130983 4 9007055777127032735
22224240 67 14996283642938095553
23035841 295 18201999932783181191
23402539 116 17989201560191684789
23521765 1 18341895198940894701
28498 318 18410292480131276519
33684 2 18410855460128161794
42788 4 18341895194830660665
57583515 80 18407761443862600795
59755656 520 18259979401572774415
8209 1 18343584049096655228

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
24.24
0.9
0.65
10.57
0.09
0
-0.36
-0.93
-0.78
0.04
-0.07
0.01
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.925

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
