NMPC 632-Benzene, (1-propyloctyl) (20654)
  -OEChem-12012306353D

 45 45  0     1  0  0  0  0  0999 V2000
    1.4787    1.0404   -0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0828    1.4250    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.5973   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    1.9555    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.9070    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.4342   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.0592   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.7407   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    0.4655    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.0905   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -1.0736    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -0.3321   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    2.6695    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -2.4430   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.4260    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    0.0499    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -3.1106    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.2420   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    2.4818   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.3654    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.7929   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.4768   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.0040    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    1.7866    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.7477    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.9699    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.0014   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.1815   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    1.9125   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.7163   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    1.5333    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.3339    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -1.4016   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -0.1867   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.5821   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -0.5737    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    2.4958    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    2.5007   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    3.7182    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.9764   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -2.9449    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -0.1201    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550    1.1057    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -0.5501   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -4.1633    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 17  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20654

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
192
222
26
57
223
220
225
152
112
166
188
212
43
218
118
175
230
176
142
198
195
126
149
124
75
65
15
231
94
221
140
87
197
228
183
83
123
219
211
184
226
135
30
186
161
88
203
227
157
7
160
153
120
92
182
16
48
229
144
130
205
199
165
187
103
9
4
76
181
128
185
122
60
110
224
121
61
178
34
129
73
170
55
105
193
155
202
136
3
168
37
29
210
36
189
215
93
200
54
50
114
68
72
194
132
58
125
169
190
204
139
214
45
150
64
78
131
97
216
116
141
207
66
51
2
209
91
5
206
208
111
42
11
100
40
134
173
177
63
172
19
22
14
98
113
74
32
117
56
180
127
162
159
38
23
52
25
163
217
44
171
35
85
146
69
95
12
196
143
18
106
107
79
99
13
145
158
137
201
59
21
10
191
154
53
28
82
81
27
174
115
80
213
33
156
46
86
31
62
147
20
77
49
119
6
109
17
41
84
47
133
67
164
167
151
70
8
96
102
101
89
71
90
24
39
179
148
138
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
14 -0.15
15 -0.15
17 -0.15
35 0.15
36 0.15
40 0.15
41 0.15
45 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 16 hydrophobe
6 6 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000050AE00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2101

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17766287479521244353
12730499 353 18337116747350489985
12788726 201 17346891031205811001
13073987 5 18411986841505706705
13167823 11 18341612595358424127
13533116 47 18343864403709212179
13836976 161 18188492487912163404
13911882 115 18261404398506150891
13955234 65 18341890792367740016
17844677 252 18337677408835824901
17859628 70 18339924801327522151
19427546 62 18264490774394365140
20369508 70 18335417903117464115
20554085 129 17987505069991238552
20645477 70 18411418380486356159
21049683 118 17980455070042717456
21054139 6 18125993004378354823
21065198 48 18202289065945329657
220451 1 17989488550697622741
22224240 67 18338509871643935488
23081809 10 17775564218465652821
23557571 272 16805597028123342365
239999 70 18412547587080498159
312423 11 18200319810222811273
33824 294 18408322189717168216
3421961 26 18338232657168806619
34934 24 18272649103701700885
4073 2 18262524796928983435
42630746 31 18410855464671152912
4340502 62 18334294305354984869
465052 167 18342181021221581551
5104073 3 18338520734217393529
59755656 215 18409172121048912852
6025842 7 18412262839401673631
621550 34 18260821613903555573
7364860 26 18412544276145619598
81228 2 16829793731951101968
81539 233 18335415794662990444
94968 8 18262521381712889319
960060 61 17822301137209385087

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
13.13
3.13
0.94
32.15
1.46
0.03
-3.71
-0.2
-6.4
0.39
-0.47
0.4
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.614

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
