25202471
  -OEChem-10012103433D

 25 25  0     1  0  0  0  0  0999 V2000
    0.3515    1.0656    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -2.2768    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -0.5640   -0.5153 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.6175   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.3007    0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874    0.1355    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.2117   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.0570    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    1.0494    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.1304   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583    0.5095   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    2.3979   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.3453   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.6966   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.4783    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    1.2168    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.1169    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.0603   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -1.2929   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    0.2323    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    0.2476   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.5952   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    2.9571   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.3402   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    2.9642    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25202471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
20
7
16
19
18
6
10
3
14
15
12
17
13
5
8
9
11
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.36
10 -0.14
12 0.14
2 -0.57
3 -0.85
5 0.34
8 0.49
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
5 1 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
01808F2700000001

> <PUBCHEM_MMFF94_ENERGY>
7.4413

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333729148120871181
11031198 65 18261117369820176079
11471102 20 18410011030992837325
12932764 1 17531232964364070347
13380536 305 18409450318991579846
14251717 144 18412261731347700823
14325111 11 18338516455981118329
14415576 193 18408042931223397717
14911166 2 18410583876946619182
15442244 35 18052539872497569281
16945 1 18410019814332852570
170605 34 18187358874401877329
18186145 218 18334570257262215781
20201158 50 18335422344134662875
20606313 2 18410011056836702004
20645477 70 18272089396617568591
20820808 20 18339922726631068784
21040471 1 18050851319095452776
21119208 17 18131069320851816919
22485316 2 9007059054951892625
23380061 81 18409450289090573025
23402655 69 18341328920968334245
25 1 18334858345997971286
2748010 2 18121514697860869258
3060560 45 18412825767891224014
522135 26 18411134702407667791
93112 12 18411979170213658783

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.89
1.8
0.71
9.37
0.28
0
1.48
1.1
-1.85
0.01
0.07
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.798

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$