NMPC 624-Benzene, (1-ethylnonyl) (20655)
  -OEChem-12012306323D

 45 45  0     1  0  0  0  0  0999 V2000
   -1.8491    1.3228    0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0749    1.7660   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.9515   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    1.0327   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.2856   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    2.2784    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.3990    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.1300    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -0.3221   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.0419    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -0.2127    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.8784    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.6588   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -0.9060    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -2.2110    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.9915   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7675   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    1.4318    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    2.8102   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.7921   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.0970   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    1.3474   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.5990    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    2.0836   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.7710   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.6962   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    2.1889   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.3137    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.0283    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    1.4562    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.3816   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.0926   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    1.0940    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.0509    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    2.8364    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    0.8453    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.6434    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.4569    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.0854   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -1.9748    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.4734   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -0.7965    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -2.8155    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.4235   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -3.8047   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  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  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  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 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
296
241
14
3
122
137
85
284
103
304
163
302
220
276
17
16
149
128
306
33
203
144
289
186
300
292
83
52
174
257
247
287
30
171
146
261
9
57
68
77
46
126
176
214
63
22
26
73
280
44
307
114
143
249
87
295
298
55
13
72
4
242
219
255
297
49
309
218
112
39
224
172
269
236
109
185
117
238
99
71
208
228
252
75
293
25
80
50
64
288
273
221
262
234
35
189
98
132
158
37
179
140
27
100
205
244
184
291
160
310
263
190
138
299
93
213
294
96
5
259
250
240
265
150
123
178
193
121
67
24
211
101
38
183
271
198
274
231
53
11
19
227
97
195
277
308
41
31
204
8
42
303
155
74
118
279
168
36
119
222
105
10
301
45
29
148
246
162
305
135
18
7
154
95
152
282
21
188
76
283
89
260
12
194
153
129
267
245
54
272
268
69
248
70
133
286
233
151
258
40
79
226
164
2
235
110
161
60
225
187
264
23
51
127
147
181
145
229
78
108
88
281
34
142
206
81
180
266
113
134
131
209
84
47
251
56
124
106
256
59
196
199
102
216
43
94
202
197
170
82
243
166
6
253
177
107
278
270
136
62
116
15
212
167
32
173
285
201
61
115
210
237
66
275
90
111
175
58
65
91
120
86
104
191
157
20
28
92
215
159
254
217
169
223
232
141
230
200
290
239
48
192
207
156
130
165
182
125
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 14 hydrophobe
6 8 12 13 15 16 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>
000050AF00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6071

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 16845294891196739513
11036077 4 18410857620591774537
11046707 91 18259981604605322854
11315181 36 18341324553013006908
11370993 144 18059299743136561206
11405975 8 18341897385665337336
12507557 5 15984817155902884520
12616971 3 17530975665995743556
12633257 1 18410581660575091976
13004483 165 17986107642177666943
13583140 156 16988555801966716054
14178342 30 18339935847761263959
14844126 61 18342454867787611715
15348495 7 18201431477119510888
15537594 2 17530966835442581058
17093844 174 17988915649072861536
17780758 139 18412262822649293256
17844677 252 18060418045621167488
18927931 339 18260833691905193718
20281475 54 18114468950209727980
20871999 31 7997970150224780476
21401589 2 16915960460854452073
220451 1 18188213101191086234
23402539 116 17240480278710846452
23466295 7 16661786546407570411
23559900 14 18263630934895322540
23728640 28 18411145727520184067
27216 239 12535361120350221615
3086196 2 18271528701437509981
312423 11 18189627192718143276
312425 54 18339916023162799866
484985 159 17676211303369791707
5104073 3 18413386558235750808
5364581 5 18200019768466919272
5486654 36 18334020514011690976
559249 180 18259980453358999605
57265010 4 18272090469958608576
5924683 9 18342172288829959702
90127 26 17132115724097275764
9981440 41 16844734110217587037

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
12.79
2.68
1.44
34.43
0.67
-0.06
4.15
-4.2
-4.77
-0.32
-1.17
-0.14
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.062

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
