NMPC 1099-Heptadecadiene (6365522)
  -OEChem-12162303163D

 49 48  0     0  0  0  0  0  0999 V2000
    2.5190   -0.4879   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.1501    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    0.2739    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.5829   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.3835   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.0568    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    0.4202    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -0.6779   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484   -0.1385   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.0836    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    0.7368    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.8844   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448    0.1483   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -0.3243    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715    0.0925   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6958    0.6344    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134    1.0500   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -1.5054    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -0.5920   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    1.1803   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    0.2194    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.3531    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    1.2970   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.6061   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.6250    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520   -1.3897    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.5055   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.0996    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    0.0774    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.4988    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    1.4440   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -0.7017   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.7219    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -1.1451    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -0.2472   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    0.9503   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -0.0354    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.8429    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126    1.7418   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -0.9010   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -1.9249    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    0.0593   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    0.7906   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3339   -0.8454   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294   -0.2757    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    0.0337   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7886    0.7048    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6120    1.4493   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6775    1.0037   -1.6646 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 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6365522

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
12 0.14
14 -0.29
15 -0.15
16 -0.15
17 -0.3
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061215200000001

> <PUBCHEM_MMFF94_ENERGY>
0.5119

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 11674878896535837754
11315181 36 17847065498079459827
11638347 137 11169903984246218776
14123256 10 18409730659748784216
14202775 3 10663822996379514772
14251764 18 16773802480421366562
14251764 46 18410856563945338854
14428016 248 17095248020627131476
15510794 2 18335425668329112995
155225 1 18261109652608119861
15690457 1 11455891356080960516
16120349 18 14261344783162236698
18335252 98 11530475623507594816
21095086 128 12391516377795918732
21150785 3 14405183967859532777
21315763 28 10303816483854327698
21362267 313 17677321706828615856
232437 2 10087642602518696044
23521765 1 18342176678734896602
23581129 1 18409449189051203586
246663 6 8862942788591150243
28498 318 17989489606473639398
335352 9 16917066676414128777
33684 2 12391515282478894894
4325135 7 17704354372491373628
59521270 166 12463575051120995017
59567204 34 18338233770615862861
59682541 35 11963394050314873365
67123 10 18410856572524697958
8209 1 18131633387169726442

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
38.63
0.88
0.71
9.45
0.03
-0.01
10.71
-5.36
-0.72
-0.04
-0.13
0.02
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.944

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
