NMPC 431-4-Octanol, propanoate (545097)
  -OEChem-11112300423D

 35 34  0     1  0  0  0  0  0999 V2000
    0.3532   -0.8270    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.7726   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.4463   -0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5660    0.6186    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    1.5213    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.5153   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.9592   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.3068    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    3.9659    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.4426   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -1.1469   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -2.0420    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -2.4581    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    0.4630   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.6333    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.5765   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.4690    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.3110   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.5646   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -1.4781    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.0092   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    3.2608    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -0.2400    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.6404   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    4.9747   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    3.9666    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    3.7323   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -2.4006    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -1.2724    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.5183   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -2.9354    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.5005    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.5844    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -3.1052    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -3.0056   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545097

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
128
77
9
134
41
153
159
54
37
172
43
104
179
150
4
132
185
178
121
72
144
65
136
169
158
40
135
140
71
62
67
129
157
81
79
122
156
7
133
115
82
177
92
112
183
167
12
182
68
63
166
131
6
127
10
149
51
46
126
147
52
123
27
109
89
91
3
142
23
90
97
162
69
143
35
160
146
116
34
36
59
138
48
94
176
139
181
155
168
44
76
49
14
152
29
120
111
96
108
32
165
2
16
18
141
86
78
106
24
173
145
124
60
57
107
102
47
38
130
170
161
75
88
171
154
118
70
125
13
100
25
33
164
22
117
101
56
163
8
61
184
50
137
103
17
45
64
5
20
174
175
74
53
73
42
19
98
119
21
99
87
95
58
85
26
39
113
83
180
93
31
151
105
30
55
28
148
11
66
15
110
114
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008514900000001

> <PUBCHEM_MMFF94_ENERGY>
8.9752

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122341543152625412
12532896 13 17547854517400573220
136203 1 17762335816807219432
13955234 65 18267025149244456865
17041 49 18341060610108414977
19021347 4 17473262553307856120
20097449 115 18340202986184736521
20369508 70 18335134302474898251
20645477 70 18270400620172785743
20671657 1 18339366395506866111
20671657 53 18411420583804643779
20711985 327 18341050726950940203
20871998 22 18410849941179712577
212916 134 7925049392726177150
21426921 1 17906453221677147322
21499 59 17834952354095397221
21524375 3 17767406047291326973
21650355 55 18122054308650696458
22112679 90 18124617300346349408
2255824 54 18340772649430562791
23402539 116 17765698140909116845
23419403 2 17970318526011095012
23557571 272 17840301125850101876
3091708 16 9285253101095968512
458136 41 18047485705312974289
57672749 33 18341322379501092560
58734987 43 18410858750252504098
7364860 26 18269276922956320661
81228 2 17766844926872472689
81539 233 18047467009225376389

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.66
4
0.8
8.66
4.5
0.09
-6.15
-0.36
-4.83
-0.55
-0.3
-0.15
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.917

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
