NMPC 1295-n-Dodecane (8182)
  -OEChem-12162305493D

 38 37  0     0  0  0  0  0  0999 V2000
    0.6369    0.4895    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.3889    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.3636    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222    0.4139    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.4637    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.4663    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.3885   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.3367    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.4849   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267   -0.5365   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -0.3534   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9888    0.3087   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    1.1286    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.1512   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.0261    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.0598   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.0174   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.0187    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    1.0824   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    1.0528    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.1325    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    1.1037   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -1.1454    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.0942   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -1.0876   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.9895    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.9318    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488    1.0476   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    1.0670   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    1.1996    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -1.2149    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534   -1.1575   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -0.9226    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.0591   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654    0.2907   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    0.9726   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   -0.3343   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    0.9231    0.7222 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 13  1  0  0  0  0
  1 14  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8182

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
20
40
206
135
9
146
157
15
88
196
3
130
112
96
56
51
168
21
14
33
173
60
43
84
13
109
177
81
211
107
194
32
89
39
77
208
8
45
141
98
57
143
44
10
126
136
165
62
106
61
201
7
74
110
125
4
200
36
205
159
133
75
192
34
83
6
186
149
103
164
17
116
128
2
185
72
119
68
138
193
42
22
108
158
104
161
202
11
31
52
131
47
181
134
91
151
187
148
38
102
58
154
191
28
64
120
145
82
180
105
48
59
16
127
67
85
23
189
76
35
142
65
163
50
54
117
137
63
140
90
115
94
26
209
214
150
121
53
99
24
203
190
169
139
78
5
179
18
197
30
66
156
170
19
162
87
37
207
195
174
55
113
178
171
73
101
29
213
129
95
70
25
199
92
114
188
80
198
184
93
79
172
144
210
123
27
41
12
69
152
49
86
166
183
160
182
122
124
167
175
118
176
100
111
155
132
71
204
153
46
212
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00001FF600000001

> <PUBCHEM_MMFF94_ENERGY>
-5.8985

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408040719652603351
12091667 2 18260267452333487811
12714333 28 16805040722315242889
13533116 47 16588011391174958200
14123238 8 18410856559639789592
1420 363 13398633861456539468
14251764 46 17346598573491159078
17834072 8 18409449193356739903
17834076 25 18409448089555432546
18006028 8 17203889660724211441
20281389 69 17531242864052918780
20621476 8 18040997306602723733
20645477 70 18270120102177554254
20767249 213 12396301460794664598
21130983 4 11891336443713894294
22224240 67 13614516355568751908
23402539 116 18341890813821542271
23521765 1 18341894090834051079
33684 2 18408602556534359219
42788 4 18411419514204767256
57583515 80 18334859420325318953
8209 1 18410573985156732405

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
19.91
0.79
0.63
0.15
0
0
-0.38
1.58
0
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.352

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
