NMPC 445-5-Butylnonane (300476)
  -OEChem-11112300473D

 41 40  0     0  0  0  0  0  0999 V2000
    0.0125   -0.7533   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.1131    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -1.1192    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.7008   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.9097   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.9212   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7800    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.3751    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -1.3764    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    3.1792   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1455   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -1.2064   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    4.2599    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.4037   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.5335    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.1678    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.5434    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.1743    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.8526   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.8472   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.4632   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.1496   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    0.1373   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -1.4726   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.6419    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.7017    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.8348    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -2.4415    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -2.4326    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.8117    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    3.2798   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    3.3297   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -1.6961   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.4871    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.0828   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -1.5474    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -1.7895   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.1558   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    5.2509    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    4.2076    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    4.1569    1.3341 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  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  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
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
300476

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 12 hydrophobe
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
000495BC00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3789

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17916018156420239367
12119455 92 11312057634139017326
12788726 201 18261673667101631234
13134695 92 18338514248304683565
13294875 104 17697883927030172929
136203 1 18194401082821054160
17041 49 18340502131284552995
18410436 195 18410295838974939493
187816 3 17821731628334877298
18785283 64 17756144844825452657
20097449 115 18411135852847044889
20510252 161 18336543803335432842
20671657 1 18123193665175399927
20671657 53 18412268358756551571
20711985 327 18341056284728441495
21029758 11 18408040727731036387
21041028 32 18411983568107526893
21202864 24 17983309126944224089
21426921 1 18194966245368253006
22182937 141 18055632807676642368
2297311 6 18340215098657468070
23352939 185 18272941552684031800
23402539 116 18342734092233341575
23419403 2 18117252917450417317
23557571 272 18339084783276214926
23558518 356 17901959538781246634
305870 269 17690561209864607861
57672749 33 18269271438087911592
58734987 43 18337675320563554839
621550 34 18131626773622100406
68521 5 18336828584977850108
7364860 26 18194966476911371605
81228 2 18118982303301275226

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
8.09
3.94
0.83
0.02
7.86
-0.02
-8.95
0.06
-0.14
0.71
0
0.11
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.474

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
