NMPC 628-Benzene, (1-methylundecyl) (2-Phenyldodecane) (17628)
  -OEChem-12012306343D

 48 48  0     1  0  0  0  0  0999 V2000
   -0.4211    1.3253    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.9974   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.4303   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.8046    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    0.7986    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.5206   -0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9903   -0.1169   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    0.1860    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327   -0.6420   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.0863   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.4948    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -0.2526    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -0.5377   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -0.6067    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9972   -1.1619   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -1.8547   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.9238    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -2.5476    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.3750    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    1.2272    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.0722   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.1497   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.5277   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.6182   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.8665    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6912    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.8414    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    0.7192    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.7111   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.1620   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -0.0222   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    0.0457    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.2481    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.7022   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.5301   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.3631    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    3.5326    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    2.3419   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263    0.7866    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752   -0.3143    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.0081   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.1528    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -1.1047   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9653   -0.8654    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8127   -2.2041    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -2.3402   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -2.4622    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -3.5726    0.3516 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 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17628

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.15
41 0.15
42 0.15
46 0.15
47 0.15
48 0.15
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 15 hydrophobe
6 10 13 14 16 17 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>
000044DC00000001

> <PUBCHEM_MMFF94_ENERGY>
21.645

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410011031979872031
10316853 100 18410295800241982927
11719270 70 17704075084397043207
125118 31 10087651403397601283
13073987 5 18343018882898645489
13533116 47 18342455958556278697
13668630 136 18412266112488707991
14216079 64 18408884028091737511
14251764 18 18060422448020505505
15183329 4 18333734602924269443
1754908 1 13686019852488503183
20165401 70 18343298154815791263
20397935 70 18342738515975212134
20621476 38 18342177748313804111
20645477 70 18410011027304661444
21150785 3 16298392370370536807
21344244 78 18131058321673343928
220451 1 18130787919016443389
22061861 79 18186794769265667039
2215653 11 17822014207365505275
22224240 67 12751521778615393197
22956985 138 17128477314965814022
23081809 10 17988926691444686073
28498 318 18410009923935676069
3004659 81 18408324375929459372
3014965 18 18409162199953734981
33532 11 18410292532662803599
34797466 226 16660367008440008245
4073 2 18190744339365150281
465052 167 18343022160121527718
5104073 3 18131068195127962953
59682541 52 17895189983243690291
60111433 81 11026673928047367582
6025842 7 18335424612515971620
6438161 24 18187357714402258379
960060 61 17748835090087361308

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
22.77
2.37
0.93
58.9
0.19
0.03
11.42
-1.19
-5.16
0.22
-1.04
0.29
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.782

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
