NMPC 512-9,12,15-Octadecatrien-1-o (5367327)
  -OEChem-12012303223D

 51 50  0     0  0  0  0  0  0999 V2000
   -6.6067   -0.0818    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    2.7110   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.6532    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.4918    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.8514   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.6269   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7221    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    3.4459    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    0.9861   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.1768   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2014    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.0727   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.2739    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -2.1196   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -3.3203    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -3.2333   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -3.1846    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.0993    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -4.4812   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.6985    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.7199   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.6173    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.6702   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    1.5269   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.4354    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    2.8042    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.9382   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    4.5805    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    3.7050   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.6006    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -0.2332   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    4.2917   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    3.4895    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445    1.9143    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.0642   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.0620   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.3235    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.1540    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.0520   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    0.1269   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -1.4542    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.9452   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -4.2147   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -3.4535    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -3.2144   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.2187    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.5309    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.5435   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -5.0533    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -5.0526   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.3946   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  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 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367327

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.14
36 0.15
37 0.15
40 0.4
41 0.15
42 0.15
45 0.15
46 0.15
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E61F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18408889542223181547
12038231 1 17906452126191039254
1361 2 18410293584280620249
14784336 7 17988071310105937881
14940714 1 9271496007598889974
15110567 62 18338238167538176225
15483637 11 18193837282891655271
19930381 70 18121499046662374041
20621476 13 18410015398937680154
20645477 70 18333166167855545032
338550 245 18190465050395138749
373842 8 18192996139654316499
3882209 13 16675243104664735787
5047190 2 18271793666913694551
5283384 97 18341037550323852317
5309563 4 18194964037275326812
6433294 58 18410577300977220292
653340 110 17693085679898493160

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
11.05
7.02
0.69
14.94
4.6
0
-3.41
0.49
-1.66
-0.41
-0.11
0.03
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.453

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
