15225573
  -OEChem-04242400073D

 21 21  0     1  0  0  0  0  0999 V2000
    4.6362    0.2631    0.3879 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    0.4562    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.3435    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -0.3594   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1491   -0.2158   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.7978   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    0.7074   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.0029    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.5726    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.8435   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -0.8668    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.0565    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -0.0707   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -2.5225   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -2.0854    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.8918   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.3293   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.7188    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.5699   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.4868    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.0567    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15225573

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.08
10 -0.15
11 -0.15
12 0.08
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.5
3 -0.57
4 0.2
5 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00E852E500000001

> <PUBCHEM_MMFF94_ENERGY>
26.5841

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17530965778653733348
11132069 177 18260540130874356356
12251169 10 18333449841569687196
124424 183 16773795879404610126
12932764 1 17894903032019958454
13760787 5 17095237038891503886
13839132 238 17345201003849423425
14943859 89 17917991681055172146
15309172 13 17894344480239824170
15775835 57 18408605855064071745
16945 1 17312818290778421254
17844478 74 16081087060909437070
18186145 218 18408036334570258476
19026448 4 17560803264573007438
200 152 18262227941194714479
20201158 50 15864072048414552400
21061003 4 16081091476093697300
21293036 1 13470403379422113056
23402539 116 17775276162749757893
23557571 272 17346038994812849479
23559900 14 17918276446625736414
5084963 1 18041552667269909182
568465 68 16588605139906413528
63268167 104 18113332003192981252

> <PUBCHEM_SHAPE_MULTIPOLES>
247.15
6.74
1.32
1.03
3.71
0.28
-0.03
-0.74
-1.19
-0.54
0
-0.06
-0.17
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.115

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$