NMPC 621-Benzene, (1-butylheptyl)((1-butylheptyl)-Benzene) (20661)
  -OEChem-12012306313D

 45 45  0     1  0  0  0  0  0999 V2000
    0.7055    0.8185   -0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6490    1.2819    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.6575    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.5812   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    1.3461   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.0631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.6749   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    0.3824   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.1233    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    0.8810    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.2875    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.3747   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    1.8048   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.6573    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -2.7445   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    0.1848   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -3.3857    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.0294   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.3594    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    1.1868    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    2.7221    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.5148    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.7892   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -0.5054   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.2838   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.5285   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.8813    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.1481    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -0.7011   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.5487   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    1.9084    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    3.1981    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106    1.9628    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.7020    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.7578    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.8860   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    2.3887    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.7434   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.0448   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -3.1560    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -3.3119   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    0.3718   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    0.5544    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.8971   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -4.4519    0.3405 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 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  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  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 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>
20661

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -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
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 16 hydrophobe
6 7 11 12 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>
000050B500000001

> <PUBCHEM_MMFF94_ENERGY>
24.3951

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408882962328418701
12730499 353 18410020939877950275
13083527 12 18118108191747058762
13533116 47 18272084964891534601
13836976 161 18261395584753490797
17980427 23 17096091440482006199
20554085 129 18130772499973178968
20567600 347 18334577940668610026
20600515 1 17048514107980619952
20645477 70 18339922611452727391
21049683 118 18051385630054341360
21054139 6 18270109262233350791
21521239 73 17918281939371840044
21524375 3 18411980303932375292
22182313 1 18191616178818877194
22224240 67 18337947995300371849
239999 70 18341897333919884479
266924 1 17845947207952871705
33824 294 18408604738725820747
34934 24 18272367590344558677
366044 4 18339923813822355232
42630746 31 18413107238625292188
4340502 62 18334580152903756463
474229 33 18336265750951875776
5104073 3 18263651667599064929
59755656 215 18410859849669530956
59755656 520 18335976579915718124
6025842 7 18412540981926900255
6138700 20 18340492158750267462
621550 34 18260542299601226477
7364860 26 18341049601484716911
81228 2 17472396121302851216
81539 233 18408037403463240260
94968 8 18190747427726678335

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
11.81
3.39
0.94
18.24
3.3
0.03
-9.39
-0.95
-4.53
0.32
-0.24
0.47
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.966

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
