NMPC 631-Benzene, (1-propylnonyl) (17631)
  -OEChem-12012306353D

 48 48  0     1  0  0  0  0  0999 V2000
    1.9297    0.7918   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6048    1.2735   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.3586   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.8657   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.9268    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.0387   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5628   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    0.5781    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.4369    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.3483   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.9130    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.4538   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    0.1988    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    3.4514    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -2.1542    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -2.6949   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096   -0.7482    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -3.0451    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    0.6756   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.3780    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.2769   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.6429   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.2496   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.4618   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    2.6993   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.0150    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    1.9359   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.0702   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.9656    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    0.7318    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.5615   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    2.9304    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.6366    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -1.3263    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -0.5150   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.2393    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.1933   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    1.1534   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    0.4082    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    4.2893   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    3.8515    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    2.9908    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -2.4261    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -3.3884   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0404   -0.3072    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528   -1.6992    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -0.9551   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -4.0111    0.8993 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  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17631

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
18 -0.15
36 0.15
37 0.15
43 0.15
44 0.15
48 0.15
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 7 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000044DF00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9096

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917722296965443849
11475781 23 16806144611511726597
12107183 9 17981614758541608233
12616971 3 18131341991551805143
12730499 353 18337679714346844680
13073987 5 18411421709629855625
13533116 47 18410015425308701705
13835254 42 18335702724528658077
13955234 65 18412822495379014080
14251740 57 18411418384670715835
14347424 109 18341332206897968553
14461889 52 18189055476978758971
14565420 104 18199178680193554600
17844677 252 18336831897184008469
17859628 70 18340487772687039326
19427546 62 18192715772225163372
20369508 70 18262516992314211694
20645477 70 18335703819148134503
21049683 118 17767941475632477768
21344244 78 18058999601852532104
220451 1 18271814562203350077
22061861 79 18040711447282309055
22224240 67 18265607874335497232
23081809 10 12107787420240509273
23557571 272 17022894627648803349
239999 70 18411423903550795046
3004659 81 18408608033161065167
31174 14 18337102380991041532
312423 11 18341340980941349041
33824 294 18408603690711816932
3421961 26 18335700503354150076
4073 2 18263368160896717659
42630746 31 18334574663445149793
4340502 62 18334855073401865785
465052 167 18338521841934028575
5104073 3 18411424973667792585
6025842 7 18411139155787697980
621550 34 18261664960876166924
7364860 26 18413106148320920420
7970288 3 18120091671895982555
81228 2 17045686156017146228
960060 61 17168438068839824847
9841814 1 18336544898604704458

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
15.8
3.4
1.08
47.44
0.19
-0.08
-1.36
-1.75
-8.59
-0.71
-1.16
-0.34
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.555

> <PUBCHEM_SHAPE_VOLUME>
222.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
