1493
  -OEChem-04252405453D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.4316   -1.7531    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    2.2955    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.5621    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.3388    0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8270    1.6841   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.0571    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6931    0.4366    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0128    0.1845   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -0.1150   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.7269   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.1995   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.4991   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -2.0413   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.8057   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.1854   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -3.1215    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -2.7222    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
1493

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.45
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.13
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000005D500000001

> <PUBCHEM_MMFF94_ENERGY>
42.9704

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413106186574829328
11206711 2 18339640152269214071
12932764 1 17385994066672118636
13380535 21 18340219491717811095
13380535 76 18411134697532815567
14325111 11 18410574015574983296
14897335 6 18338791230508368303
15775835 57 18334018280813150596
16945 1 18338797801729222823
193761 8 18266741285818088263
19973954 147 18338518646367193900
20510252 161 18270402818473017032
20871998 184 18200037385768242927
21040471 1 18338516330989372743
21501502 16 18410288077805843010
21524375 3 18410571743178542114
23402539 116 18342163497211253183
23402655 69 18269822139675449661
23463225 33 18334572413288533482
23552423 10 18334013904199583246
23559900 14 18272655628716924334
241688 4 16395218314549231579
2748010 2 18339363075228159966
5084963 1 18130229366782381418
528886 8 18411131416172260466
53812653 166 18343578538521642016
6333449 129 18412261761433499391
7364860 26 18125440813181333654

> <PUBCHEM_SHAPE_MULTIPOLES>
228.23
4.61
2.15
0.56
1.59
0.02
0
-1.42
0
-0.73
0
0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.856

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$