NMPC 932-Cyclopentane,1-hexyl-3-methyl- (544055)
  -OEChem-12012313053D

 36 36  0     1  0  0  0  0  0999 V2000
    1.4342   -0.1963   -0.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7524   -0.0510    0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6743   -1.0413   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    1.1805    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.3266    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8050    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.0566   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -0.3445   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.5765    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.2686   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -0.3334    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237    0.5157   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0965   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.1012    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -1.6046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.7740    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.2138    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.9806   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.5543   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1238    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.9291    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8077   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.0545    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.1870   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.3085   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.3877    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.3399    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -0.6843    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.5833   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.3921   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    1.2725    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3287   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.4715    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480    0.0380    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844    0.6451   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    1.5066    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
544055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
129
94
151
156
40
149
63
132
46
54
157
71
2
51
10
106
30
125
53
160
3
116
133
159
105
108
24
84
164
111
38
12
77
49
32
52
59
123
73
70
29
87
36
72
128
50
93
143
114
146
20
58
11
163
144
75
98
25
109
141
139
101
122
136
41
55
131
103
135
120
121
115
161
126
158
95
80
81
56
142
45
44
138
62
89
88
167
18
64
118
5
31
119
57
107
140
154
76
86
65
168
66
23
166
26
15
67
47
37
90
7
82
33
152
48
137
148
150
14
22
17
43
97
147
145
78
155
21
113
16
34
99
91
127
165
96
117
9
79
61
85
124
153
130
19
83
4
100
74
112
92
28
35
110
104
27
60
13
8
68
39
102
162
69
6
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
5 1 2 3 4 5 rings
5 6 7 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00084D3700000001

> <PUBCHEM_MMFF94_ENERGY>
9.9238

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411982463841606058
114248 4 11239998953880045207
11471102 20 18412826902099835944
13081056 2 18408038520186580557
13167372 99 18201443511380815681
14123238 8 18409166610679393511
14251718 22 10879989160232459643
15048467 5 17530971315177873204
15242439 84 18260831501123485619
17802600 8 18272931617960640673
17834072 33 18130784607707226407
17834072 8 18272376369146915926
17834076 25 16805323293041376971
18522853 276 18202002122678581665
20279233 1 18260275148187304419
20645477 70 18271808956385507166
20724930 37 18131633387101083294
20767249 13 11240000053212324983
212847 35 18410576210171714560
23218964 4 18408321068704401635
23402539 116 18131345319913991405
23402655 69 18272369797409096525
26918003 58 18408605872639443659
351380 180 18410572890378038833
3545911 37 18411702084503717879
4047638 21 18409166632133079082
42 15 18113900459505531051
42788 4 18410573990053027907
522135 26 18408323285340023582

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
12.64
1.1
0.67
13.42
0.18
0
0.93
-0.08
-0.71
-0.03
-0.03
0
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.889

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
