72796165
  -OEChem-09042107163D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.2678   -1.9319   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -1.0171    0.5347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610    0.5476    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3218   -1.7401    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.0360   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.2407    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.4506    1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.4630   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.2783   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -1.1983   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    0.6377   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.6648   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    2.5922    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.8268   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -0.0067    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    2.3132   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.8592    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.6598    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.8112    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.9421   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    2.1077   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -2.5406    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.1418    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -1.0147    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.4579   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    1.1107   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.9956   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    3.0002    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.5307    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    3.3012    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -0.8617    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    0.5892    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.3443   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    2.8407   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    2.5421   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.7301    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72796165

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
2
1
7
3
8
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 -0.15
12 -0.15
13 0.14
14 -0.28
15 0.14
16 0.14
2 0.14
25 0.15
26 0.15
27 0.15
3 0.14
4 0.06
5 0.14
6 -0.28
8 -0.29
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 14 15 16 hydrophobe
6 2 3 4 5 9 10 rings
6 2 3 6 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0456C80500000006

> <PUBCHEM_MMFF94_ENERGY>
43.6942

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.365

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341896324328237093
10980938 120 18334861567423994345
11715629 250 18341328972096517501
12423570 1 16973377331729442722
12491281 212 18270981067126333177
12932764 1 18261392222099669573
13132413 78 17898835869470273034
13140716 1 18192144906884334153
13221675 6 18410298012370835511
13380535 21 18341622554664877463
13464514 151 18411145723188527100
13538477 17 18333443244837900891
13764800 53 17749966577514697035
14648413 74 18272094898180309772
15219456 202 18200601426695779884
15279308 100 18340772533292359629
15775835 57 18259990340136299116
15852999 172 16662027326484670498
16945 1 18341891836066008447
1813 80 16953370176022546362
18186145 218 18200316511582465201
18981168 100 16806154446221884639
20233049 118 18191872214914971844
20361792 2 14045751412677712522
20559304 39 18189046499811606514
20671657 1 18336823096067778618
20671657 53 17415866629489053524
21501502 16 18411411851745857790
21524375 3 18333733524228289658
22344851 341 18337951298266885650
22802520 49 18340784722367321470
22854114 111 18040999514052435377
2334 1 18335134293715866277
23402539 116 17835786874466648902
23419403 2 16458054493506743954
23559900 14 18411991244004875764
238 59 17395540954369730997
25 1 18336839593158345332
2748010 2 18266184005089102783
276578 36 17895203168349962817
528886 8 18202569475210754166
53812653 166 18335704961604218768
549884 4 18340493278771419356
5939293 188 18268423529939646632
69090 78 18202003248418734807
7364860 26 18410569548883140962
74978 22 18341891849082759653
7832392 63 18341615884364570981
81228 2 17899988415058937915

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.42
2.45
1.13
3.63
0.74
-0.12
1.64
0.58
-0.25
-0.37
-0.89
-0.38
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.971

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$