NMPC 085-1-Hexyl -2 nitrocyclohexane (544017)
  -OEChem-10072302103D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.3986    2.6229   -0.7546 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.8734    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.7153    0.0896 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.3032    0.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2659    0.3247   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.8062   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4066    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.3739   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -2.5314    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.8926   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.2505    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4078   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.2395    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    0.3672   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -0.2553    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -0.2083    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.3654   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.3028    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.9552   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    0.0329   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.3093    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.4438   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.2929   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.5143    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -3.5841   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -2.0232   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -2.4028    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.1533    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.3152   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.4783   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.3193   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.3142    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.1411    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.2524   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    1.4442   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014    0.2155   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -1.3271    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.1245    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
544017

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
5 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 15 hydrophobe
1 2 acceptor
5 8 11 12 13 14 hydrophobe
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00084D1100000001

> <PUBCHEM_MMFF94_ENERGY>
13.0745

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334863818324331224
10912923 1 18040433305168363320
11315181 36 18334857247309282808
12091667 2 16588021300080967892
12107183 9 17829599562313717434
13167823 11 18334009498138183154
13288520 33 18339360867916039983
13403585 85 18342731962498839896
14508225 48 18266726060596582221
15042514 8 18267306628116240527
17834072 33 18260831548969408820
17844677 252 18342182198211152536
19489759 90 18413385437006192626
1986462 14 18413109468045647764
20300324 65 18409449227948684282
20510252 161 18342459235869279763
20645477 56 18412266099197675944
20645477 70 16916513549979491574
21426921 1 18410009940150310933
2297311 6 18270691960129978542
2306618 200 18201446886691879755
23380061 127 18410572903157335278
23402539 116 18341607153081186895
23532345 12 18260832635474822036
23557571 272 18201445770227476052
23559900 14 18268137828973319928
4214541 1 18411136931453548348
5104073 3 18412260649828196360
559249 180 18335696093024559090
573450 72 18261663814678424762
6327066 14 17898280611419021645
77779 3 18410293623425851486

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
11.03
2.26
0.78
23.54
0.35
0.09
-1.08
0.31
-3.72
0.04
-0.21
0.21
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.584

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
