NMPC 332-3,8-Dimethyldecane (519396)
  -OEChem-10152314373D

 38 37  0     1  0  0  0  0  0999 V2000
    0.6227   -0.0964   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.6825    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.9246    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.1265   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.3723   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2596   -0.3667    0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3761    1.1000    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.5779   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.2690    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.7980   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.6979   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.0072    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.0587   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9323    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.6942    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.7212   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.9549   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.9736    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.1193   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    1.1666    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.4303   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3911    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.2010    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    1.7196   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.5901   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    0.1817    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -1.0100   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1837    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -2.3199    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -2.5060    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.8626   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -2.1350    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    1.2448    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    2.7715   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    1.5648   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    2.5730    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    2.5289   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.0292    1.4042 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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  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
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519396

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
166
53
147
9
75
72
33
143
49
174
169
62
79
109
46
67
102
4
162
50
84
76
16
159
60
100
2
171
12
97
157
154
36
140
96
35
88
18
5
165
175
87
13
42
144
51
149
151
89
70
172
120
92
43
11
130
103
160
150
173
34
105
131
104
6
3
27
68
117
10
24
17
164
99
20
124
133
137
61
57
38
132
37
54
139
121
156
7
107
135
8
110
163
58
22
77
26
45
170
141
23
85
152
28
59
64
108
158
83
63
98
55
148
90
168
82
138
39
145
112
86
122
25
142
19
14
167
126
40
94
71
52
155
73
146
44
80
78
15
101
136
31
95
161
74
32
56
66
69
116
41
134
48
30
91
113
29
65
123
128
111
115
106
47
93
119
21
118
81
129
125
114
153

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 9 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>
0007ECE400000001

> <PUBCHEM_MMFF94_ENERGY>
8.4584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260260842178586821
10680689 15 18411708707359294531
11405975 8 18408602530896632466
13167823 11 18409726270366710378
13675066 3 17676493813253745527
14252887 29 14490464275684857920
14325111 11 18410574002336893919
14415576 193 18413110545860893022
14445660 50 18408888421331545775
15239154 128 18410577288039674841
17834072 32 18122907530323528321
17834072 33 18343015623154922743
18186145 218 17895188887789652678
190213 19 17346882242974839250
19050596 39 18334292050412966378
20645477 56 18337959987444648117
20645477 70 18342459214516256318
212847 35 18343018874455871248
22485316 2 18409164424145628310
22959321 105 18272933860081015059
23402539 116 18343012272790346446
23402655 69 18342458149311092996
23559900 14 18129661885876255262
4214541 1 18411418393228768043
449060 50 18411141307946056295
449060 62 18335702767308486228
5104073 3 18334575750119219282
633830 44 18334573534016742798
77779 3 18410856564008811278
81539 233 17632581513405572590
90127 26 18336839635949866746

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
11.46
1.86
0.68
1.17
0.45
0
3.45
0.11
-0.34
0.06
0
0
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.152

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
