444791
  -OEChem-06042102423D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.3246   -1.3839   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.1389   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.1081    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.4136   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.6967    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    0.6706    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -1.1279   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.0004    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2630    1.0573   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8152   -0.2770   -0.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9209   -0.2544    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0707   -1.5096   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3370   -0.3122   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.0752    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    1.3034   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -0.2172   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.4026    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.3983   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    2.9308   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.9093    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.3941   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.6432    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.6508    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006C97700000001

> <PUBCHEM_MMFF94_ENERGY>
25.6296

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.105

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338254686008458854
11206711 2 18335989670601704476
12423570 1 11114576477104591474
13380535 76 18049721021142293868
14128692 85 18272931634976557087
16945 1 18114174241932083458
18185500 45 18265054630611863330
193761 8 17473829424713988358
21040471 1 18050568739937710988
22112679 90 18048313349721264154
23552423 10 18408885157003511021
241688 4 17904486207848046842
2748010 2 18049451627634143838
5084963 1 18131636690020663098
528886 8 18343584023232003339
63268167 104 18268996555970266201

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.84
2
0.85
1.17
0.59
-0.11
-0.33
0.5
-0.51
-0.18
-0.02
-0.18
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.685

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
