250388
  -OEChem-05092412403D

 17 18  0     1  0  0  0  0  0999 V2000
    0.2118   -0.7567    1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.5355   -0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.4766   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.3299   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.8200   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.4696    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.6165   -0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.4188   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.5989    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2943    0.8581    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -1.3688   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.3745   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.7689   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -1.7305   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    2.4835   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -1.1152   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.4435    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250388

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.45
11 0.57
12 0.84
13 0.69
14 0.37
15 0.37
16 0.37
17 0.4
2 -0.57
3 -0.57
4 -0.57
5 -0.73
6 -0.49
7 -0.49
8 -0.66
9 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
5 5 8 9 10 12 rings
6 6 7 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0003D21400000002

> <PUBCHEM_MMFF94_ENERGY>
33.2082

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.138

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18412550928781007734
12423570 1 15333718375861389191
12491281 212 18340780264170260392
12716758 59 18271239525320485560
13024252 1 17168429392757655050
14713566 1 18342175570343275056
15775835 57 18259987045896662485
16945 1 18339075007497709892
193761 8 17907577282905347213
20653085 51 18336559299313660040
21040471 1 18412536617754791633
23235685 24 18341607075629363365
23402655 69 18267570322677049285
23552423 10 18045779250286487292
23559900 14 18272936034162739476
241688 4 16466425986299017387
2748010 2 18339646646228032439
5084963 1 17676764378723419703
528886 8 18341609287363259049
6333449 129 18342174513749671460

> <PUBCHEM_SHAPE_MULTIPOLES>
224.13
3.76
1.85
0.83
0.88
0.73
-0.34
-1.57
0.71
-0.75
0.27
0.06
0.23
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.656

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$