447196
  -OEChem-04252417153D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7127   -2.1423    0.5905 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.4632    1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    1.9040   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.0234    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0967    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.3118   -0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.5706   -0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.4778   -0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.8768   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.0575    0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2303    1.0759   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.1886   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.2463    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.7983    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    0.6588    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.1936   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.8281   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -1.7719    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.2415   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.7845    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.4526   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    2.4792   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    1.3042    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
6
10
8
4
5
9
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.09
10 0.33
11 0.69
12 -0.04
13 0.66
14 0.1
15 0.62
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.37
23 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.47
7 -0.99
8 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
3 2 4 13 anion
6 6 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006D2DC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.3873

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18187653547617812272
12202030 40 16805900570552413827
12251169 10 18270964522822872018
12346645 44 18129659841592621984
12382932 28 18343023280696495953
13296909 8 17202750536518183471
13583140 156 14764045845350640118
13839132 238 16629426686662188505
15375462 189 18042403526441385146
15375462 478 18130787910194367615
15775835 57 18201727266214734665
16945 1 18187366583910326236
200 152 18129648816443475551
20711983 138 17313679134920048778
20711985 344 16879054248913077020
21501502 16 18411136918172962182
22445834 79 18341048613779564302
23402539 116 18270954628030663877
23557571 272 15769506425439121039
2748010 2 18191848069025461364
63268167 104 18411135869963532560
81228 2 17313658235646714124

> <PUBCHEM_SHAPE_MULTIPOLES>
282.21
6.26
2.05
1.1
1.4
0.02
0.25
-2.35
1.67
0.9
-0.2
-0.53
0.02
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.349

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$