143557
  -OEChem-09172606253D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.7872    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -0.0522    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -0.4938   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    1.0775    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.9338    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.3256    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -0.5324    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.5317   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.1034    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.1030   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    2.4509   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    1.1258    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.5647    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    1.8172    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.2208    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -2.4687   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.0897    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.3434    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -1.6164    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -1.6158   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.3427   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.0886   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.3260    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.1114    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.1906    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.1902   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.1116   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -0.3267   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    3.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.6168   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    2.6170    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
143557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
13 0.14
16 0.15
17 0.15
18 0.15
2 -0.14
3 0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 9 10 hydrophobe
3 3 11 12 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000230C500000001

> <PUBCHEM_MMFF94_ENERGY>
33.6995

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412544322952591843
11132069 177 18130782365058993082
11206711 2 18410009892784572573
11401426 45 18340752802370603895
11806522 49 17773579710818466015
12032990 46 18410301327864236811
124424 183 17749095699859889667
12932764 1 17989204798533780646
13140716 1 18266177429557619442
13380535 21 17981621367804939361
13538477 17 17968377948418292306
13760787 19 16805605871297448131
13760787 5 18334016090063409646
14289901 80 15625934391237665990
14614273 12 18043523907056510173
14993402 34 18343861147544019543
15309172 13 18343585131302131587
16945 1 18410575089026734918
17844478 74 18411146805029461121
17846911 113 18411408514693237146
18186145 218 17418376870095585738
19026448 4 15841834451533659246
19026448 5 15791449331190824042
193761 8 17762056540885321543
20281407 28 18342739610996687339
20510252 161 18271525308387174032
20525323 117 18337950074143261641
20645476 183 17531256118385394974
21061003 4 18337401521257865833
21501502 16 18122060897098944746
2334 1 17906451378545067298
23402539 116 18341319033679130470
23402655 69 18194382426464491061
23493267 7 17458621181858065841
23552423 10 17973447602796312774
25610 137 18260561029615655893
2748010 2 18122907804583464262
3248919 1 17967815998817509634
53812653 8 18334587823514965132
8030462 33 18335138640201683894
81228 2 18265056825472546689

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
6.24
1.61
1.11
1.41
0.83
0
-0.92
0
-0.54
0
0.05
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.185

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$