NMPC 627-Benzene, (1-methylnonyl) (20659)
  -OEChem-12012306333D

 42 42  0     1  0  0  0  0  0999 V2000
    0.0428   -1.9585   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -2.0132    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -2.5806   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.4538    0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4401   -1.9229   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.4613   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.1462    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.0211    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -1.7056    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.6156   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.8562    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.4874   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    2.2134    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2107    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.8419   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.7035   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.9285   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.4947   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.5419    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -3.0717    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -2.5577   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -3.6396   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.0192   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.4940   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -1.9991    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.3948   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.1280   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    0.0607    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.4199    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -2.7741    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.1779    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -1.3632    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    2.1895    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7105   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5210    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.1755   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    2.1623    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    3.2646    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    1.6821    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    2.8830    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    2.2261   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    3.7585   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20659

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
35 0.15
36 0.15
4 0.14
40 0.15
41 0.15
42 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 9 hydrophobe
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000050B300000001

> <PUBCHEM_MMFF94_ENERGY>
22.6994

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16733278845682461483
10382601 240 17894624877206045620
10498660 4 17979060919131040887
10681291 71 18342472430225201029
12617007 42 17985278373749630246
12633257 1 18189046508923656987
13464514 151 18263932193081742150
13764800 53 17246948941270983482
14123250 116 18193554703981320311
14251751 93 18269560609730217863
14251757 17 17700728191827803924
14251764 75 18340504351678053089
15775835 57 18337111275467319807
15848702 68 18189605060508599511
17041 49 18262501620610760138
17093844 170 16969409722081974985
17810953 82 18197784297902407097
17834072 32 18412831270239883573
19078846 21 18337379496491660962
201361 129 18188203320849296926
20233049 118 18059852891705678856
20539926 19 18343023306698362819
20621476 13 17688867537046598085
21475661 188 17901947440438635645
21665062 11 18120652435868597867
21864079 5 18413108385677043855
23558518 356 18048316939992150612
23598291 2 18337658806430522359
25 1 18045217404514363326
2637199 183 18338809999409846558
44154327 71 18340209592224291309
5048184 11 18411703222744229181
5283173 99 17982460592311144788
57100710 29 18129360692583116175
5939293 188 18340202986211071197
7832392 63 18412541041718981550

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
8.2
3.59
1.16
9.71
0.28
-0.28
5.89
-1.12
0.12
0.31
-0.51
-0.49
-2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.282

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
