NMPC 951-Decane m-pyrol (20657)
  -OEChem-12012313103D

 42 42  0     1  0  0  0  0  0999 V2000
    0.3593    0.7990   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0018    1.3307    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.5669    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.7120   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2484   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.7055   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.2311    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    2.0988    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    0.5401   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -1.4302   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -1.3038    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    1.8181   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.0258    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.8103   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.6839    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.4372    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    1.0228   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.4110    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.2506    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.3424    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.6448    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    0.9227   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.3775   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.1945   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.4303   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.3118   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    1.0833    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    3.1628    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.8956    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.5418   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    0.6992   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.9534   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.7546    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    2.0441   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    2.4360    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243    0.7680   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380    0.8454    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.0985   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540    0.4991   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -3.3969   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1718    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -4.5116    0.3252 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  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  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
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20657

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
99
93
77
51
60
21
40
100
83
76
41
102
6
7
90
78
56
25
95
73
24
5
84
19
28
29
47
96
97
35
33
3
70
81
13
38
1
98
45
88
85
31
94
23
16
9
101
20
49
64
89
27
36
72
86
59
44
26
37
69
8
87
75
18
17
79
39
82
43
71
46
68
92
4
65
62
53
58
103
57
74
11
61
52
50
91
55
30
54
66
80
67
42
22
34
48
15
32
12
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 -0.15
32 0.15
33 0.15
40 0.15
41 0.15
42 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 13 hydrophobe
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000050B100000002

> <PUBCHEM_MMFF94_ENERGY>
23.7283

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411136973997195316
12730499 353 18410022022357388945
13052359 8 18192150610194383338
13083527 12 18046046190766762448
13380535 76 18410294743737205896
13911882 115 18263097621022962827
204376 136 18335420205204175465
20567600 347 18407761430144326843
20600515 1 17039197949894908112
20645477 70 18340199671345469709
21054139 6 18198329836147451535
21521239 73 17917712396406268588
21524375 3 18411696616794306132
22182313 1 18193584313196143794
22224240 67 18337949095207612585
2297311 6 8357997597132659720
23402539 116 18340199816504471789
23419403 2 17902835961228102034
23558518 356 17612305664523168032
23598288 3 17682409392191306212
266924 1 17773888501697801137
2748010 2 18191897645221386298
298252 57 17346598616288085644
33824 294 18408886200986389097
366044 4 18411697729338554800
3759504 43 18263643025444161868
42630746 31 18341892957026073037
4340502 62 18335144193942485729
474229 33 18336546126733365801
59755656 215 18410577245084870469
59755656 520 18335976566914843132
6138700 20 18340491037653169806
621550 34 18260543382101835597
7364860 26 18268709420358463263
81228 2 17544171131961845264
81539 233 18336259076662271293

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
9.26
3.66
0.94
9.27
3.77
0.02
-10.1
-0.38
-3.07
0.32
-0.13
0.47
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.324

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
