177802
  -OEChem-12282222013D

 33 35  0     0  0  0  0  0  0999 V2000
    0.8987    1.2354   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.0921   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    1.5534   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.1361   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    0.5536   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.8070    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    2.3611   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.3802   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    3.0017   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -2.4562    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    0.9079   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -1.7634    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.8999    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.6904   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.7289    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -0.0612    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -1.3974    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.0687   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1724   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    0.3773   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    3.2382    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    3.7173    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    3.2507   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -3.3100    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.9303   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -2.8253    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    3.2476    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    3.7422    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    2.1345    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -1.8978   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.7548    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.2267    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -2.1612    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 -0.15
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
20 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
7 0.14
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
6 1 2 3 4 5 6 rings
6 2 4 8 10 14 15 rings
6 5 6 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0002B68A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.5324

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17545573688879511442
10411042 1 18266178331670329203
10608611 8 18408601470282127757
10967382 1 18265898132124026687
1100329 8 17907862807920530952
11578080 2 17343748622473223785
11680986 33 18264775530889315003
12553582 1 18338240340786301303
13027679 85 18195246620269093404
13140716 1 18410012181985959763
13380535 76 17976535336231212050
138480 1 18410294705050942692
14178342 30 18124311864095241233
14790565 3 17259070593258880468
15042514 8 17615973201210456635
15442244 35 18339647728786592281
15536298 74 18270965759673012004
16945 1 18337952285829736557
193761 8 18337954493443316509
19591789 44 17616263918903494956
19868273 325 18121218679898099446
20028762 73 16687120595692576358
20510252 161 17548974460419319808
20645477 70 18335412522035099831
20905425 154 18412552011028591012
21029758 11 18124585392992219789
21267235 1 18337402521595401071
21501502 16 18410580599712427293
221490 88 18263371428950624547
22721475 48 18337115553233640951
2334 1 18193840568103299637
23402539 116 18052804854552131967
23419403 2 17753012130392507742
23463225 33 18409452470585786775
23557571 272 17983019942981310302
23559900 14 18410848829168363072
2748010 2 18264774435477267797
3091708 16 9286654978510832800
335352 9 18193558861499035749
34934 24 18264762164803552543
352729 6 17184754035084423063
43471831 8 18121214548039256026
54173680 148 17689437087958317646
58807428 26 18123173861012769768
7364860 26 18341332274947168290
81228 2 17762350114895772474
84936 182 18058453273338286433
8809292 202 18187936040586700883

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
5.13
3.65
0.7
2.53
1.23
-0.05
-1.51
-0.3
-2.25
-0.25
-0.15
0.2
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.792

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$