NMPC 426-4-methyldecane (17835)
  -OEChem-11112300403D

 35 34  0     1  0  0  0  0  0999 V2000
   -2.0875    1.0856    0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7420    1.1953   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.4522    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.3612    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.6106   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.8739   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.1631    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.2203   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.0190   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -2.6468   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -0.8072    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5707    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.8219   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    2.2562   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.8320    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -0.6163    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3212    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.8567    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.2487   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    1.6729   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.8073    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.5091   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    2.9335   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.1836    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.2261    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.7958   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -1.2505   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    1.0402   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3518   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -3.2451   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -2.6672    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -3.1217    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.8771    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.4762    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -0.6670   -0.3365 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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  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>
17835

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000045AB00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8786

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18336273370603530656
11046707 91 18411981377452354394
12500047 106 18339637828618261353
12757275 245 18410575101843227446
12932764 1 17749381542707888808
14123260 362 9367352560711019498
14251710 61 18340770463065544098
14577589 140 18334581209281296353
14965852 173 18410857672052520289
17834072 33 18335427889702300716
17834074 16 18271812272474500598
18186145 218 14851895767990113404
1986462 14 18411420605126467004
20279233 1 17988928825315276356
20645477 56 18338519625567431585
20724930 33 18341050834546616815
20828058 44 18341049636456346040
21061003 4 16917351475901170913
22485316 2 18409165477061222032
22959321 105 18412829101091676844
23402539 116 17386006140131246812
27216 239 10591770908726354767
57265010 4 17703800201582942115
573450 72 18261947471324299138
58051976 100 18408039606670582949
633830 44 16733275564606813320
7062679 117 18336551603317808686
90127 26 16128660713425781312

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.37
2.07
0.78
12.89
1
-0.02
3.34
0.19
-3.36
0.23
-0.12
0
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.899

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
