NMPC 134-1-undecene (13190)
  -OEChem-10102316213D

 33 32  0     0  0  0  0  0  0999 V2000
    1.2310    0.4285   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.3773   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.4296   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.5269   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.3214    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.2842   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -0.5473    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    0.5766   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    0.2512    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.2076   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.2587    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.2001   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    0.9520    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.8956   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.1465    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.9504   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.2094    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.2848   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.0588    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    0.8785    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.0712   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.0590    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.8069   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.1249   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.2716    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    1.0834    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.3634   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -0.4185    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.9587   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    0.8154    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -0.7501   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.8382    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    0.2709    1.5680 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13190

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
11 -0.3
31 0.15
32 0.15
33 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000338600000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9144

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18342174467053488573
13533116 47 15913051963634464766
14123238 8 18410009931396709543
1420 363 18260271845272836771
14251718 22 16950281806039884337
14251764 46 18410009939986670091
15242439 84 8790880783247282661
17834072 33 17167868594472092406
17834072 8 8862942767031976283
17834076 25 18410855464433685090
187816 3 14418134015426707637
20621476 8 8646503932984574779
20645477 70 18339642218639639294
20719005 15 18410573980856490356
20767249 13 15936410039508301021
20767249 213 18186803599718524644
21130983 4 16988562429180498872
220451 1 16773794796877640806
23402539 116 18060695096506977421
23521765 1 18341894095129018380
366044 4 18408602565304051194
42788 4 18407758131846872356
8209 1 18410573989446431469

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
16.55
0.78
0.67
2.33
0.01
0.02
-0.8
2.05
0.05
0
-0.24
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.599

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
