NMPC 622-Benzene, (1-butyloctyl) (17630)
  -OEChem-12012306323D

 48 48  0     1  0  0  0  0  0999 V2000
   -1.5062    0.2556    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124    0.9005   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.9415   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.2990    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.8786   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.4517    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.2411    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.3068    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    0.8487   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    3.0595   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.7562   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.0957    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    0.3257    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    4.5554   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -3.1257   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.4652    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    0.8412   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -3.9801   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.3978    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.9597    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    0.8970   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.7619   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.4562    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.7832    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.4396    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.9683   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.6847   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    2.6453    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    2.9683   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -0.7872    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5606    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    1.9446   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.5806   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.8816   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0500    2.5710    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.1236   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.7067    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -0.7702    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    0.6089    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    5.0770   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    4.9706   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    4.7634    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -3.5266   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.1305    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3609    0.4367    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.9335   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    0.5425   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -5.0463   -0.5325 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  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  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  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  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>
17630

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
000044DE00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9258

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977667842146597635
105312 117 18410014290920767580
11357001 24 18265055902217777115
11796584 16 18341050736590667482
12293681 160 17702376256558026785
12500047 106 18341609309149533360
12643181 29 18340210675326521366
12788726 201 18263629805703916043
13257819 101 17097479909431738973
14251757 5 18413388726856897800
14508225 48 18053933233018750583
15042514 8 18265900348891829403
15230672 131 18337395916959190414
167882 2 18052256198102158926
17093844 174 18272083925419940720
17539 30 18269827786987673015
17844677 252 18267590281442664840
20101258 96 18192719070596289328
20554085 129 17913463780413755465
20681677 155 18408601440507754176
21426921 1 18337673130425477162
23081809 10 17822572811703839072
23559900 14 18125148579532969408
23598288 3 18189347907784252692
3091708 16 9270089736732883057
3759504 43 18410854326420676861
4409770 3 18410854395598849083
559249 180 18409725132822362570
58260988 114 16660938771449887705
59755656 520 18337664226763542325
6327066 14 18263077717485786157
77188 2 17761493999412696791
90316 7 18051425255564934011
9981440 41 18264776450387291953

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
12.31
5.45
0.94
33.59
0.57
0.05
-11.45
0.29
-12.02
0.59
-0.3
0.63
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.914

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
