20055075
  -OEChem-12282219343D

 39 41  0     1  0  0  0  0  0999 V2000
    0.8992   -1.2101    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2914    0.4442   -0.4953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7420   -0.4353   -1.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7039    0.2184    0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6683   -0.2339   -0.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -2.2169    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.4827    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.3226   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    1.0751    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.8948    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    0.7478    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    1.1087   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    1.8161    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    0.0014    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.7394   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    1.4727   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.0150   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.2353    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.5544   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.8370    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -2.8977   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.1757    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1938    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.0098   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.3746   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.2797    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -2.2543    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.7680   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    1.3243    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.7021   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    2.5043    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    2.4021    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    1.1162    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -0.6986    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.5415    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.7112    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    1.2252   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    2.3361   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    2.4405   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20055075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0132042300000001

> <PUBCHEM_MMFF94_ENERGY>
45.1643

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.752

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 16660924516364072675
12326174 3 17775569710773899494
12423570 1 8595926088853318246
12491281 212 17750532830266203436
12932764 1 18343023281197526101
13024252 1 12834208282179716984
13132413 78 17763461716898528636
13134695 92 17840852002333988510
13380535 21 18336280014643838763
13464514 151 18059866038674756192
13538477 17 17169557517483982795
13571099 52 18130213973582662744
13764800 53 18263376935150783193
13839132 238 18269558406417276100
13922767 16 18193266399895715705
14344429 50 18200878383219234518
14817 1 16331034349416642518
15490181 7 18128250293160477710
15775835 57 18412271640053413491
15852999 172 17826479366772222103
16945 1 18118964934327131006
18186145 218 18201445757316070289
20511035 2 18334296456954797790
21296965 12 17413578794583418584
21501502 16 18410854395055919863
21524375 3 17629179787653860144
21930827 45 18267030642001342614
21947302 44 17917712434876532800
22854114 111 18410578353555210425
22892500 29 18124292953111812709
230 275 18410009931539400781
23211744 41 17771625938679747082
23402539 116 17767386247629229799
23419403 2 17034396451515013594
23493267 7 17095821939795124817
25 1 18060149746765246768
2748010 2 18334016064625986695
276578 36 18335996319184568075
298252 57 17388572503133361884
305870 269 18336815446788916714
3286 77 18341049610544169459
495365 180 18120633774615381517
528886 8 17968393306862523494
5337951 7 18201449064171759022
53812653 166 18340777021496020176
549884 4 17988371394400111393
7364860 26 18270401585770326214
81228 2 17906456884930966019

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.9
2.09
1.38
3.95
0.56
-0.06
-2.04
0.54
-0.48
0.45
-0.79
-0.53
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.776

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$