NMPC 985-Dodecane, 4,6-dimethyl (545627)
  -OEChem-12012313203D

 44 43  0     1  0  0  0  0  0999 V2000
   -1.1605    1.5031    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6914    0.7274   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.3147   -0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0651    2.5180    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -1.4232    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.9370   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    2.2533    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    0.8552    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.9709   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.2684    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.3785   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.6940    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -3.3006    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -1.2006   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.7984    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    0.2337   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.4569   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.1817    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.2809   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    3.0472    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -2.0973    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -0.9781    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    1.5487   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.7686   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.5604    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    2.8588    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    2.9216    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.0058    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2479    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.2233   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.7569   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -1.4043   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.6283   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -2.7990   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.0230   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    1.2297   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.5375    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -0.2873    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -3.8760    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.9992    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.8167    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.6451   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.3869   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.9652    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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 10  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  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>
545627

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 7 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008535B00000007

> <PUBCHEM_MMFF94_ENERGY>
8.0089

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17843955077909839616
11458722 379 18336264544482920326
12757275 245 18410299073581120548
1420 336 18335702801288598586
14251705 54 17831585649248339610
14251745 187 18270959029987072322
14916288 52 18120661489754759138
15880784 105 16916779721750342574
167882 2 17253424600786175589
17977361 122 18337106761567480906
20711983 138 18341893047310180409
20832881 197 18270675489431421791
21634736 98 18260555567208383844
23402539 116 18343013380865561126
23526113 38 17980737631650966493
23559900 14 18266170824584252792
23728640 28 18272377429761140913
598444 67 18043528528710494995
7062679 117 18410581657081380486
8809292 202 18409168839762301318

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
7.22
3.46
1.17
10.66
1.03
0.14
2.99
1.59
-1.49
-1.23
-0.99
0.15
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.738

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
