86882
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.6344   -0.8846    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    0.2142   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -0.0188   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.6355   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.5552   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.8156   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -1.6237    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.4573    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.1840    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.5182    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.1576    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.2302    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.7589   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -2.0034   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -0.8342   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    0.7129   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    0.9987   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.1178   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.2545    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.9976   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    1.4959    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    2.5779   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -1.2101    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.4409   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.8438   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    3.3231    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -2.6473    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -2.9458    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -1.3956    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.1253    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    1.5615   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.1570    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.7518    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -2.1613   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -2.8595   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   -1.8922   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  3  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86882

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
275
22
45
540
519
83
123
3
298
24
86
21
584
441
64
40
57
9
39
29
82
566
13
193
4
447
134
98
89
268
106
15
334
99
69
1
238
347
65
194
58
301
336
55
7
323
335
41
454
84
206
333
262
260
102
30
14
533
404
132
288
6
67
385
12
239
5
87
26
221
248
150
582
483
395
124
537
18
243
48
329
27
10
114

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 -0.29
12 0.42
13 0.66
14 0.06
2 -0.57
30 0.15
31 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001536200000016

>  <PUBCHEM_MMFF94_ENERGY>
4.4565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18040986337609826901
11543360 7 17095240323918973668
12077114 3 11095885973238050979
12596602 18 15338544054880792335
12841375 5 18047196533638993521
14123255 352 8142075464629771734
14251710 61 18272086084817773580
14251731 5 18190466154571343243
14251732 17 11023567760473909870
14251740 57 17248099035398940555
14251764 30 18059314126634578158
14252887 29 18201708609087823536
17834072 32 7781502746461186182
19766037 51 18410012160711595989
20645477 70 18126821993275386437
20765182 33 17415589569844575571
20871999 31 18188760661586180957
21713013 43 17967530185881593279
221490 88 18272089353973558008
23557571 272 18264186072583041060
238078 22 18186525431613515337
328317 168 11025798708479744971
43658 37 9510921244795785819
4921388 177 18188495666118974685
5365585 94 18268721506370742758
7987 15 17702680830142713446
9795274 37 18122064195882592338

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.22
2.56
1.43
4.01
0.13
-0.04
-6.76
-1.16
-0.99
0.45
-0.73
-0.38
1.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.672

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
