NMPC 1355-octanol (957)
  -OEChem-12162307103D

 27 26  0     0  0  0  0  0  0999 V2000
    4.9442   -0.3976   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.3598    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.4624    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    0.4958    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.3950    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.3747   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.4741   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.4679   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -0.3730   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -0.9725    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -1.0547   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.1276    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.1063   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.1783    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.1141   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -1.0062    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.0845   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -1.0481   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.0240    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    1.1483    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    1.0998   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    1.1097   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.1005    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.9902    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -1.0346   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    0.2680   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.9332   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
153
52
81
139
33
168
10
2
142
8
147
19
169
78
9
157
63
79
141
146
112
87
163
20
38
152
14
151
104
27
67
138
164
99
28
21
140
155
39
43
22
117
170
72
145
15
98
23
110
154
90
55
118
143
123
59
31
159
6
165
13
120
32
44
47
62
161
17
156
131
102
126
127
12
48
95
5
160
91
11
50
166
121
100
70
29
150
115
3
167
53
101
107
111
105
119
71
158
36
89
136
7
82
124
68
129
114
162
133
171
30
57
24
109
148
75
56
103
144
42
49
128
125
92
134
45
61
69
122
149
54
64
41
83
4
116
97
96
73
40
74
130
51
135
58
60
77
76
16
25
34
35
88
86
93
137
106
85
66
108
84
80
113
94
37
46
132
65
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000003BD00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3184

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958059209
14123238 8 18409167718448601085
17834072 33 18341049721807176421
17834076 25 18408041809877964286
20645477 70 18271810060397804598
20719005 15 18410855464423135587
20767249 13 18410854360616566515
20828058 44 12463565197178841765
22485316 2 18412823590310935047
23402539 116 18131345307076770125
366044 4 18408322198260104418
42788 4 18409729564827581301

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
10.69
0.79
0.61
0.07
0.03
0
-0.82
-0.4
-0.03
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.552

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
