NMPC 1321-Non-2-en-1-ol (61896)
  -OEChem-12162306363D

 28 27  0     0  0  0  0  0  0999 V2000
   -4.7256    1.4121   -0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.5503   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.3625    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.1040    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.0693   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.0440   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    0.8247    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.6304    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.3067   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    0.1053    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.5721    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -0.5849   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    1.3884   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.3822    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.9184   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.0787    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.0358   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -1.1059   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.0686   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -2.0657    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.8658   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    0.5012   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.7835    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.6074    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.3366   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.5866   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.1102    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    1.6307    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  3  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61896

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.42
24 0.15
25 0.15
28 0.4
6 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F1C800000002

> <PUBCHEM_MMFF94_ENERGY>
-2.0377

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18201435934567452946
100836 57 18335707138946922501
11062470 55 18411983576554815658
11401426 45 17846777425304825970
114248 4 17275105045939984847
13690532 89 10303815384532025642
14123238 8 16805323309672775883
14123255 352 18188203209238247877
14252887 29 13767920196453846936
14455015 7 12107777489669654704
14993402 34 15554447409543276206
15501527 16 18410858767458909521
17834076 25 18410293622887807242
18342897 14 18040434399519996884
187816 3 15770059436495509747
20605781 2 18411982451220513181
20645477 56 18411982468695833415
20645477 70 17632305523249980310
20724930 69 18334295366037911723
20767249 213 18333731329879751125
20828058 44 11169912784069426353
21119208 17 16415760833845746711
22485316 2 17847061099442176262
23402539 116 18271801337017889852
23402655 69 17775567515750127557
366044 4 18411418427335864051
42 15 11891329846369742902
42788 4 18411419522831573130
449060 50 16877943840895404178
49783359 22 11963392959593809185
57483677 66 10303819769815357028

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.84
1.03
0.68
3.19
0.14
0.01
4.73
-0.43
-0.57
-0.05
0
-0.02
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.84

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
