69475
  -OEChem-09032120283D

 17 17  0     0  0  0  0  0  0999 V2000
    3.8090    1.1813   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -1.0951    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.0095    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.2037    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.2106   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.2159    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.1984   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    0.0149   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.0219    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -0.0325    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.0479    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    2.1483    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.1645   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    2.1605    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -2.1334   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    0.0243   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.1361   -0.0943 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 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69475

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.1
11 0.83
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.57
3 0.07
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010F6300000001

> <PUBCHEM_MMFF94_ENERGY>
16.0077

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385427989314912
11062470 55 18410575101842948119
12932764 1 17385996244088668868
13024252 1 15646773384317424409
14144814 61 18335420157953870826
14325111 11 18410575080600207202
15669948 3 18342731965960571590
18186145 218 17821726126628892238
190213 19 17676488354054958686
20279233 1 17131833157697432958
20645464 45 18060425690214223559
20645477 70 18272371932435669478
20871998 184 18201162164947188159
23402539 116 18201430373175642157
23559900 14 18342734092623043072
3248919 1 17418101987893557376
6333449 129 18342737408137380909
77779 3 18410577288419106206

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.33
1.34
0.6
5.62
0.03
0
0.02
0
-0.47
0
-0.06
0
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.57

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$