NMPC 1327-Nonane, 4-methyl- (28455)
  -OEChem-12162306393D

 32 31  0     1  0  0  0  0  0999 V2000
    1.2869   -0.9266   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1677   -0.7339   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.4231   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -0.1016    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.0106   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.7834    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    0.2724    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.5821    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    1.6276    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.6508    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -1.4800   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.1276   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.7163   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.9929    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.0179   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    0.9023    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.6975    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.5992   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.0128   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.1366    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.2252    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.6716    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.2615    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3153   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    1.5919    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.0179    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    2.2289    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    1.4990    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    2.1853   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359   -0.3477   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391    1.0821    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    1.2738   -0.8602 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  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
28455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
148
85
126
13
61
146
142
88
107
45
5
128
23
49
131
2
132
56
101
29
81
134
32
40
54
138
95
35
79
30
62
120
147
48
18
118
47
144
38
46
26
19
140
36
22
39
145
42
143
6
69
25
130
116
21
44
57
37
87
112
12
89
121
109
104
100
28
127
43
103
51
16
68
92
119
94
114
3
139
110
9
135
10
74
50
24
137
124
41
83
31
86
73
14
115
90
129
15
64
67
108
76
125
52
34
80
71
7
58
91
4
105
63
97
133
106
66
123
82
20
60
72
122
75
33
99
96
17
55
27
102
65
98
11
141
117
77
84
113
70
93
8
59
111
78
53
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 6 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00006F2700000001

> <PUBCHEM_MMFF94_ENERGY>
1.2631

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408888412899827813
114248 4 13542460973001131097
122479 349 18266460000241607048
12251169 10 16660363714094447228
12932764 1 18187365368419101623
13690532 89 8790889579214009413
14123255 52 18342455954160824517
14252887 29 16588030061017725361
14350558 41 11241970360742920864
14455015 7 10375866407681869981
15775835 57 18343020016684913732
170605 34 18341897381006015622
177051 138 11746934287076259700
20279233 1 17022910025749773403
20871999 31 16199857479715890045
21119208 17 15339122355126450740
21293036 1 15841834451639037371
23048698 100 18341051813841332467
23402539 116 17346873468741691220
42 15 12540694821207356061
449060 50 18335423465374068317
449060 62 18342459226931315225

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.86
1.44
0.85
5.55
0.2
0.01
-5.21
0.98
-1.37
0.26
0.03
0.18
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.895

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
