NMPC 240-2-Heptanol, acetate (80018)
  -OEChem-10132317153D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.4300   -0.3763   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -0.3383    1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.0852    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.1376   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.3095   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.9146    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7802   -0.7627    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.9620   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.5628   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.7194    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -1.6494   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.1249    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.9187    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.1390    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    1.0872   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.3008    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    0.2954   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.9641    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.7378    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -1.7564    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.9726   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.8395   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.8995    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.4104    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -0.6166   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -1.3394    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -2.5597   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -1.1521   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -1.9221   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 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
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80018

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
214
66
43
208
42
210
121
154
19
83
200
149
114
2
68
56
180
125
216
4
74
203
8
39
122
15
47
12
213
57
155
147
3
143
175
215
127
45
13
126
212
28
218
176
50
91
207
129
88
69
199
54
153
71
160
70
32
169
23
177
11
97
113
152
48
170
107
193
35
9
110
135
211
75
166
161
183
209
118
131
10
29
188
63
119
49
40
128
141
146
102
16
85
105
140
37
187
26
53
145
164
106
201
24
156
191
84
27
101
33
173
51
111
192
17
115
62
112
5
72
197
104
34
144
73
30
108
116
171
52
194
77
148
86
162
217
22
189
158
87
124
163
76
186
133
81
6
172
181
151
78
67
142
168
14
95
137
80
55
139
46
109
120
167
195
123
31
92
196
58
7
25
190
182
65
100
21
165
59
184
130
157
90
82
185
198
20
117
134
36
206
99
41
98
44
18
60
179
150
96
138
178
136
38
103
61
64
93
204
132
202
205
94
79
89
159
174

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001389200000001

> <PUBCHEM_MMFF94_ENERGY>
8.8486

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18272930552592284846
14123260 362 8718546168177423174
177051 138 18412824694629005702
18186145 218 16153705457296033180
1986462 14 18337391544048765684
20281407 28 18341610434103663944
20281475 54 18269839868377164037
20671657 53 17530686524032852756
20711985 344 17896299381918135349
20828058 44 17775569740891515350
21061003 4 17561359582585506960
22485316 2 18412822473972690594
23402539 116 18260544520141119782
449060 23 18409729564748583486

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.6
1.6
0.82
9.43
0.33
0.04
-4.01
-0.09
-1.53
-0.34
-0.47
-0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.536

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
