75552
  -OEChem-09042105143D

 20 19  0     0  0  0  0  0  0999 V2000
   -3.0033   -0.9960   -0.0609 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.9616   -0.9376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -1.2764    1.1579 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -2.3598    0.0356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    0.5582   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.7074    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    1.6483    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.2998   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.3500    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    1.4449    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.4230   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.8196   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.3820    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -1.6537    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    1.9014    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.0719   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.1387    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    2.1537   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    2.1298   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    1.7194    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75552

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
56
54
230
25
159
169
137
366
105
287
38
124
91
206
430
139
73
128
80
50
29
265
514
508
104
37
458
4
53
438
421
184
20
14
201
49
253
213
301
2
475
163
278
372
143
275
149
19
22
399
48
460
142
121
97
148
145
11
24
356
110
116
337
502
79
471
71
167
386
329
303
135
469
23
138
494
153
371
31
34
68
166
7
6
16
490
427
246
219
5
315
40
98
182
325
15
147
21
454
512
517
433
387
290
207
317
90
123
164
8
444
83
339
449
286

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
5 0.37
6 0.37
7 -0.29
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001272000000001

> <PUBCHEM_MMFF94_ENERGY>
-21.4086

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339362968054593450
11615756 56 18412545439886681912
12162725 195 18338510842205908202
13618510 140 18410009905927573252
14123250 116 17844255025240346521
14251745 187 18343575244160822560
15775835 57 17822008653629932365
20304884 271 18195811760708349281
20605781 55 18337952281545331758
20653085 51 18127701422057163583
20671657 1 17977106755913317251
22959321 54 18408880732965539574
23402539 116 18340480183638134927
23557571 272 18266194983110511511
526903 126 18411417267989878929
8050 44 18263640680212384445

> <PUBCHEM_SHAPE_MULTIPOLES>
221.19
6.25
2.69
1
4.69
0.51
0.01
2.4
-0.09
-0.95
0.33
-0.23
-0.2
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.574

> <PUBCHEM_SHAPE_VOLUME>
157.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$