NMPC 1326-Nonane, 3-methyl- (22202)
  -OEChem-12162306383D

 32 31  0     1  0  0  0  0  0999 V2000
    2.3061    0.1451    0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9825   -0.5088   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    0.2717    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.4441   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.7862   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.2796    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    1.5439   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -0.4722   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -0.2793    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3457    0.2504    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.2431    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -0.6230   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.5206    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.2744   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.3898    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.5546   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -1.4574    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.9400   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.7709    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.2781   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.4275    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.0093   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.5068   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    2.2188   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.5780   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.4827    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.0371    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475    0.6081   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -1.0500    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430    0.3394    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -0.3013   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    1.2562   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
162
151
107
50
119
1
216
168
181
33
65
88
3
196
69
70
12
201
35
192
71
153
14
157
49
8
161
6
96
91
92
32
167
15
61
182
175
21
220
149
9
73
118
143
44
142
147
5
164
115
150
60
31
180
169
97
122
39
75
17
64
163
217
210
121
200
95
4
18
20
74
34
127
213
43
117
36
125
79
101
211
52
146
116
67
104
135
11
27
98
80
13
102
100
62
128
28
197
113
155
56
16
195
94
159
22
51
185
191
132
221
53
41
58
93
38
23
19
46
112
178
194
133
40
103
138
42
179
189
173
188
89
83
29
145
24
110
55
198
25
108
63
129
158
10
184
84
105
48
215
172
85
123
99
166
87
81
152
206
148
137
204
82
139
134
176
106
30
174
141
37
90
68
72
156
209
86
111
126
124
7
77
187
26
207
47
170
214
59
165
45
78
76
66
199
136
144
183
131
202
218
54
212
140
154
193
160
203
177
57
120
114
219
171
186
130
109
208
190
205

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 7 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000056BA00000002

> <PUBCHEM_MMFF94_ENERGY>
1.1487

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10664101155492752919
114248 4 9583515417397689583
12932764 1 16878208853199035834
14123238 8 17918273151483701290
14251718 22 11386374746394520985
15242439 84 17675924300680012219
17834072 33 18338517546470308054
17834076 25 11239997862789592498
18186145 218 17749100127934047087
18342897 14 17418091022678540170
18522853 276 18131350799670145689
190213 19 17703793621782675927
20645477 70 18409449167766803974
20719005 15 18411418414714218995
20724930 37 16487255465435676660
20828058 21 14273452574361662951
21119208 17 18413107260052707791
22485316 2 10303815371842477989
23402539 116 17775277258034879637
23557571 272 14261362331622907680
42 15 18410856555350116519
42788 4 18273495667430535499
522135 26 18187085057314847582

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
11
1.02
0.68
6.42
0.29
0
-0.58
-0.88
-0.7
0.1
-0.03
0.01
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.663

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
