1028
  -OEChem-04262411333D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.4155    2.0096   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -2.7842   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -2.3115    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.4545    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    1.4014    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.8925    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.6997    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.9623    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.0818    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -0.0487   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.8819   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.2434    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.1133   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.9986    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.3226    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    0.1890    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.5423    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.5382   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.3082    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.5275   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    2.8887   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.7563    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    1.5303   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    2.5223   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -3.6375   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.3529    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
3
8
9
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 -0.29
11 0.56
12 -0.29
13 -0.29
14 0.66
15 0.51
16 0.72
19 0.15
2 -0.65
20 0.15
22 0.15
23 0.15
24 0.4
25 0.5
26 0.5
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.34
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 3 14 anion
3 5 6 16 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000040400000001

> <PUBCHEM_MMFF94_ENERGY>
24.7503

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18338237038209437429
12119455 92 17896596189774871549
12423570 1 16387417593430731583
12932764 1 17748824099429535512
13024252 1 15068334627242718661
13132413 78 17547870997632647371
13380535 76 18340486647273459503
14817 1 17270359622690225653
15309172 13 18263930934060387777
15775835 57 18261391087933034220
16945 1 18339358694551519471
20871998 184 18340496667469110375
21296965 12 17823132324522731549
21296965 67 18048598419480359635
21501502 16 18261673774549282940
21524375 3 18266735783959324093
23402539 116 18200298949134001677
23419403 2 16700594922070151603
23557571 272 18269004240220731460
23559900 14 18272367535201047522
25 1 18124874555976195029
2748010 2 18198645257918389502
305870 269 17976818683919386085
430814 3 17985251981338807925
5706482 22 18339918204098863459
69090 78 18335416842197082601
74978 22 18411698773326467320
81228 2 18190167082791276283
81539 233 18048876295522376789

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
4.91
2.51
1.12
5.39
1.29
0.03
-2.17
-0.11
-1.74
0.08
-0.69
0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.22

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$