161525
  -OEChem-04242411303D

 23 23  0     0  0  0  0  0  0999 V2000
    2.9189    2.3929   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.3805   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.0437   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.0500    1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.0103    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.0045    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -0.0223   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -1.2097    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    1.2061    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    1.2115   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.2044   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    0.0063   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.0085   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.8771    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.8628    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.8523   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.9280   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -2.1569    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    2.1456    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.0178   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    3.1237   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -2.1897   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.0359   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.08
11 0.08
12 -0.15
13 0.66
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.45
22 0.45
23 0.5
3 -0.65
4 -0.57
5 0.14
6 -0.14
7 0.06
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 6 8 9 10 11 12 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>
10

> <PUBCHEM_CONFORMER_ID>
000276F500000001

> <PUBCHEM_MMFF94_ENERGY>
24.4885

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18187362142866955061
10980938 120 18412542141114538660
11031198 65 18335990868828975380
11471102 20 18409446990270645172
13380535 21 18337399364757158043
13380535 76 18263924500526166298
14251717 144 18412258432712662151
14576447 43 18130497634718923815
15219456 202 18187370977440375987
15442244 35 18197222438253227689
15477762 27 18340767057341049302
16945 1 18338529590154626970
18186145 218 17749111054526059601
19026448 4 17967253100746515787
19026448 5 17988926669658262497
19422 9 18131351904035747279
20279233 1 17603863416818481003
20606313 2 18407757045188608388
20645477 70 18410005516608569143
20671657 53 18267027146109220110
20820808 20 18341050843110366224
20871998 22 17983863285453063430
21499 59 18194401314934040740
21501925 9 18339634539063566666
21639500 275 18339918324353004001
21730867 7 18334011700606696591
22096605 113 18338515347521067801
221490 88 18336273430348516154
2255824 54 18412266121004977686
22943178 12 18040157331554330515
23402655 69 18411978049016405941
23557571 272 17312827108525550069
25 1 18337113478991400696
2748010 2 18050024473656250368
3071541 37 18334866047618229148
522135 26 18412825772533869711
581208 293 18412257367602879752
7364860 26 18342457041394114456
77492 1 17775574126047635761
81539 233 18188209917982204788

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.11
1.77
0.84
7.85
0.01
0
-0.01
1.15
-2.74
0.12
0.69
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.125

> <PUBCHEM_SHAPE_VOLUME>
139.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$