NMPC 917-Cyclohexadecane, 1,2-diethyl- (536940)
  -OEChem-12012312573D

 60 60  0     1  0  0  0  0  0999 V2000
   -2.1271   -0.9318    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8400    0.4067   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6718   -1.7428   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    1.4459   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.8006    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.1971   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.7284   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.8943    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.0077   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    2.9113   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -2.9600   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    3.5371    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -1.0150    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    1.4975   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -2.2488    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    2.5662    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -1.2786   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    1.6422   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -0.1978   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.8133    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -0.6704    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.8972    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.0746   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.3068   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    2.3589   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    1.0655   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.6547    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -2.2189    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -0.5090   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.2270   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -3.3366   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -3.4199    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    1.0340    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    2.3352    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.5094    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2261   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    3.7243   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    2.4364   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.4046   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -3.7825    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    4.1429    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    4.2362   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.4521    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -0.3308    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.7054    3.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    2.0535   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    2.1422   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    1.2853   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -3.0031    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.7432    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    1.9639    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    3.1592    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -0.8047   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -1.8614   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    2.2346   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.9811   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    0.3487   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.6810    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.3022    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.4959    1.1042 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  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536940

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0008316C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1933

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412260619104535414
107951 10 17675916595645807745
11112241 14 17272543256962412560
12038231 1 17619910561334576156
12539773 59 17417247774553857047
12596599 1 17560807649249521822
12596602 18 16199855271934102136
12645989 146 17984978198654761206
12661589 4 13917701430284004739
12838862 33 18268122341622054204
13122387 1 17691686684690728254
13402501 40 18410004404043020044
13533116 47 18059288876859369945
14114211 80 17836965495513748846
14251705 54 18409453583282912360
14363568 33 18048620371300919616
14617045 38 18410298008039192004
14765038 42 17985007022480464496
14790565 3 17260186588723413593
14931854 50 18267022761242647092
15006816 218 18340200903083399956
15635459 17 18340199705167254468
17093844 170 18341319059839642656
19930381 70 18268420248668717031
20429552 37 18265917808018115409
20621476 13 18411695491544204940
20645477 70 18265321975088706540
20681677 76 18408323298056698627
20721686 56 18338510838533803570
21521239 73 18128793388118186149
23227448 37 18342733061288262063
23419403 2 18189072953432690593
23558518 356 17328868694847795894
23559900 14 18338226163363598976
3014063 31 18268423543056313036
3680242 22 18120086191458573730
532947 4 18340475716956218293
539174 4 18057348234240152571

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.85
4.33
1.33
0.75
1.16
0.7
-0.26
-0.13
2.17
-0.09
-1.53
-0.3
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.776

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
