NMPC 330-3,7-dimethylnonane (28458)
  -OEChem-10152314363D

 35 34  0     1  0  0  0  0  0999 V2000
    0.0161   -0.2425   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.7946   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3930   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    0.2069   -0.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5276   -0.5819    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8881   -0.4654    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    0.1339    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.3204   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -1.7463   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.0791    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.2665    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.0536   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.6756    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.5909    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    1.2656   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.8112   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.2358    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -0.5525   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -1.0018    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -1.2750    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.2576    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -0.5987    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    0.5287   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.9212   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.0702   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    1.8290   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -2.3919   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -2.3745   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.3836   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.3118    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.7654    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -1.6443    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.9346    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    1.6161    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.1249    0.8025 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
28458

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00006F2A00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7226

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408885131181076736
12500047 106 17704354372544192839
12932764 1 18260544554126441972
13296908 3 15791725317178121110
14144814 61 18408041835769126389
14252887 29 16587744252662021620
14325111 11 18260829336238305478
14445660 50 18409736183287853405
15669948 3 18201157762404879415
17041 49 18413670214322565840
18186145 218 16153419554318569648
190213 19 15936128577522104357
19026448 5 18410292544592507748
19422 9 18335419105518357470
20279233 1 16200151005990992174
20281475 54 18334291010983349510
20645477 56 17704359862060899737
20645477 70 17531232963952912618
20871998 22 18116708509656717642
21061003 4 16081094779403530853
22169311 14 17846488240788102674
22485316 2 18334571377874192196
23402539 116 17917701410623801517
23557571 272 16773533143486451549
23559900 14 17417824915564449660
23598291 2 18335979852258960446
3248919 1 18131632296221594877
42 15 18040155089085380233
573450 72 18343294873233189315

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.06
1.44
1.06
0.55
0.18
-0.12
-0.23
-2.13
-0.26
0.14
0.17
0.02
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.07

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
