nmpc 068-(Z)-3-octen-1-ol (5364519)
  -OEChem-10072302053D

 25 24  0     0  0  0  0  0  0999 V2000
    3.0780   -0.7170    1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.3523   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.6231    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.5425    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4819    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.7966   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.4695   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.9958   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.9274   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.3065   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.1220   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.1528    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.3148    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.5009    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.0711    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.5587    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -1.4369    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    0.1416   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.2965   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.1037   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.6401   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.6940   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.3692   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.9918   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.2253    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
22 0.15
25 0.4
3 0.14
5 -0.29
7 0.14
8 -0.29
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0051DB2700000007

> <PUBCHEM_MMFF94_ENERGY>
1.0611

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9367347041720157735
10857977 72 17917990534156550696
13549 16 14634864206790772642
14390081 3 10665230384194344367
177051 138 18130792243489276102
17834072 14 18271793606272208373
20201158 50 18408891732593504175
20211469 16 18339930303248693350
20645477 70 18409450327724264255
20653085 51 11603121460387179444
20711978 1 18410577305435847901
20711985 327 17846502538565510289
20742870 56 18113332012020279703
21293036 1 13912331195817077447
21501925 9 18201997746259640721
23552333 60 18130238158427585368
81539 233 17972037204551474876
9882013 296 13038898954574825431

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.29
1.3
0.96
3.63
0.26
-0.08
-3.33
-0.03
-0.37
0.05
-0.33
-0.07
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.015

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
