62092726
  -OEChem-06192423243D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.0087    2.2443    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.9623    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.8046    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.2715   -0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -1.3709   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -0.1114    0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304   -1.6502    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.4868   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.0888    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.1941    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.3531   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    0.0135   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.3103    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -2.2247   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.2564   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.5776   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -1.7822    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -0.4709   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.5720    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.5956    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    0.8939   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    1.0313   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.4169   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.6610    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  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  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
62092726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
13
15
9
5
6
11
10
12
4
3
14
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.62
11 -0.14
12 -0.3
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.73
4 -0.73
6 0.36
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 3 5 6 7 8 9 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>
10

> <PUBCHEM_CONFORMER_ID>
03B375B600000002

> <PUBCHEM_MMFF94_ENERGY>
19.7536

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18186795872724329360
13024252 1 17530686519885474123
14144814 61 18409446964532535394
14325111 11 18411420566350338094
14911166 2 18411690015977795999
14993402 34 18409162225470259815
15669948 3 18412255147031155599
15775835 57 18260832548900391896
16945 1 18341324526958067611
20871998 184 18202286922160368127
21061003 4 16845575339459656827
23402539 116 18343857814311599437
23552423 10 18117276080467240469
23559900 14 18272084981717975688
2748010 2 18125145280981891225
3312278 4 18260548960868538475
528716 315 18334582372911478510
6333449 129 18343584036032372853
75552 356 18411139155761265655

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
6.42
1.58
0.75
5.17
0.42
0.05
-0.69
-0.74
-1.24
0.12
0.25
-0.11
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.34

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
