23350110
  -OEChem-04162401563D

 31 32  0     1  0  0  0  0  0999 V2000
    3.9343    1.0055   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.5446    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -1.1336   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2016    0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7158    0.3510   -0.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6389   -1.9084    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.8756   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.0341    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.0289    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.9082    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.9976   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.7509    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.1550   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.2807   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    0.4491   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -0.1286    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.7493   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -2.0868   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.4044    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -2.8823    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.2534   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -2.7357   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.2607   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.7151    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.7160   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    1.4566   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.4374    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    1.9673   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    1.1135    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    0.8741   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -0.5137   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23350110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
16 0.1
17 0.1
2 -0.57
24 0.15
25 0.15
26 0.5
27 0.15
28 0.15
3 -0.19
4 -0.07
5 -0.1
6 0.09
7 0.09
8 -0.03
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 3 6 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01644B5E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8012

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334010553972066205
107287 299 18342465845623488030
11031198 65 18272089396153247196
11132069 177 18334573594183058665
11471102 20 18342176652500901584
11543360 7 17846204571589479885
12119455 92 18342451577958317544
12932764 1 18273494589177446819
13214271 11 18188772872098542695
13296908 3 18113909247188122915
13380535 76 18334575762919912771
13675066 3 13118271586392292365
13760787 19 17132114633227875645
14993402 34 15985106327498036009
15219456 202 18335423452109494739
15375358 24 18260546732233802525
15775835 57 18201718487343630206
16945 1 18189055467787462930
17846911 113 18113893879784666097
1813 80 16556238700667144862
18175812 5 18408044034723829742
18186145 218 18042686109540256653
19026448 5 17703789185550918665
19422 9 15338851862338703629
19786989 88 18201436956732902183
200 152 17989203720581268419
20201158 50 18408606963418685817
20279233 1 18187369826615974339
204376 136 18129657651032843576
20528008 55 18335137592276986987
20645477 56 18040436594812800493
20645477 70 18341331089774071847
21501502 16 18268998578778679889
21730867 7 18412548708261783694
22854114 111 18343014497757427016
23402539 116 18040708216738778391
23402655 69 18341045234167868757
23557571 272 18189069723200948667
23559900 14 18040999514348120378
2748010 2 18260559900287319827
296302 2 17313105288803441301
3060560 45 17917996079159803420
3286 77 18190738635353487383
449060 62 18409452491986783172
5104073 3 18334859377486559441
69090 78 18335134285358209187
7364860 26 18337107856984880842
77492 1 16271930393696323443
8030462 33 16773802454751698635
81539 233 18334580165809939478
8272917 22 17631462176625131839

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.24
1.71
1.05
4.07
0.37
-0.05
-1.94
-0.26
-1.39
-0.11
-0.24
0.15
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.221

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$