NMPC 629-Benzene, (1-pentylheptyl) (17629)
  -OEChem-12012306343D

 48 48  0     1  0  0  0  0  0999 V2000
    0.3946    0.5746   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9026    1.1420    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    1.2781    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6452   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.9205   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.9385   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    1.2643    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.6749    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.7928   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.3452   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.5689    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -1.6956   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    1.4020    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.0814    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.9563    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -3.0830   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    0.8343   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -3.7133    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    0.8222   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.9664    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    2.2354    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.0242    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.3649    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    0.8789   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.4437   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1323   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -0.1497   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.3558    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.0495    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.7530    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.4691    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    1.0359   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.3005   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    0.2663   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.5878   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.0218    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -1.2192   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    2.4906    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    1.2001    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8297    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.8079   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    3.1650    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.4473    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.6725   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383   -0.2494   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649    1.2848    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195    1.0412   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -4.7934    0.2558 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  6  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  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  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 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  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 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>
17629

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 6 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>
000044DD00000001

> <PUBCHEM_MMFF94_ENERGY>
22.8933

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11823591 26 18338222843179214652
12597179 24 18261117378220401891
12730499 353 18409739439300227899
13052359 8 18264774435688530706
13257819 101 17386550410760325573
13631057 29 18200307866525312191
13968360 50 18408037394767810411
17539 30 17838894090243169622
17980427 23 17096094713431754015
20554085 129 18129928044920110680
20567600 254 18409165519357118061
20567600 347 18335706013644365947
20645477 70 18267864987471334655
21049683 118 18195501887545268992
21054139 6 18270109236579533103
21403212 168 18261384534419433328
21521239 73 17774727480608875678
22182313 1 18193587586024591850
22224240 67 18408881862916972037
266924 1 17773887389295912273
33824 294 18336547119129137587
3759504 43 18336264651888426580
4073 2 18335427842657984209
42630746 31 18341049618727954671
4340502 62 18334299751800784127
474229 33 18336829783442667097
559249 180 18336541720866819656
59755656 215 18411986827634192469
59755656 520 18335976558293130092
6025842 7 18340201887284856679
621550 34 18187922825199080813
7364860 26 18268429032008621363
77188 2 17544754526091996922
81228 2 17616513486673749728
81539 233 18335979783481298805

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
13.72
3.76
0.94
10.91
4.95
0.02
-16.55
-1.12
-2.86
0.25
-0.09
0.51
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.609

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
