NMPC 056-(E,E,Z)-1,3,12 Nonadecatriene-5,14-diol (5364768)
  -OEChem-10072302013D

 55 54  0     1  0  0  0  0  0999 V2000
   -2.8877    2.7095   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.6295    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.8465    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -3.0178   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -3.0823    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.7896    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -2.4072    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.9875   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.3271    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.6313   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.7370   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    3.1564    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.6694    0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5386    0.1929   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    1.4074   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    3.3994    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -1.0354   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.8315    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.2912   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.6907   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.9454   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -4.7019   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -4.2609    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -3.6640   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.7084   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.3364    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -3.7929    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.1111    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.1391    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.6849   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -3.1646   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6239   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.7044   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    1.6324    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    3.2619    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3614   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.7141   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.8841   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    2.4334    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    4.0889    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.3695    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.0394    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    2.2040    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.4828   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    4.1699   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.3322   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    3.0618    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.7600    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    4.0036    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    2.2932   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.2038    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.9894    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    0.0030   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.4653   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -1.6280   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  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 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  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 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364768

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
146
97
104
132
49
79
118
85
134
113
43
122
151
116
54
127
62
45
101
35
6
117
8
25
138
156
102
123
33
1
158
126
69
115
36
15
128
114
23
41
111
112
68
125
48
57
154
82
124
73
136
131
90
40
108
105
103
119
140
100
130
148
66
71
92
16
58
63
83
67
141
26
129
38
29
74
70
93
61
46
81
34
28
24
53
157
133
150
155
4
59
147
31
110
99
39
5
95
149
139
17
96
77
152
84
88
47
37
11
153
107
19
13
18
144
42
20
27
55
10
120
44
14
21
65
32
22
9
51
80
87
78
52
159
121
7
98
94
72
86
56
142
60
135
145
12
143
109
106
91
3
89
76
64
75
30
50
137

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.42
13 0.42
14 -0.29
15 -0.29
17 -0.29
19 -0.15
2 -0.68
20 -0.15
21 -0.3
42 0.15
43 0.15
46 0.15
50 0.4
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 21 hydrophobe
4 9 10 12 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DC2000000002

> <PUBCHEM_MMFF94_ENERGY>
12.1076

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18193833739559207055
10670039 82 18335421240296893766
10759866 29 17970065539257455570
10864689 126 18195806267730417092
11513181 2 17913769693822672774
12038231 1 18265044907148640739
12553582 1 18195798579622893321
14114211 80 18055643819935430507
14251757 5 18408893931627348470
14647877 51 18269556207853209784
14765038 42 18127432075962582753
14931854 50 18336542707986930239
17492 54 18187921734445925791
17818456 19 18119516640821784034
21141583 151 18340489954493209966
238918 7 17694491951217940656
57527585 103 17027693115900064795

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.84
5.96
1.28
7.68
2.3
-0.05
-1.52
-4.62
0.13
1.52
0.84
0.15
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.35

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
