20327362
  -OEChem-10261502563D

 34 35  0     1  0  0  0  0  0999 V2000
    4.1038    0.6623    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -1.3515   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.3496    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8972   -0.5441    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.1603   -1.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5170   -0.2303    0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1194   -0.5412   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.7392    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.3844   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    0.3871    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.1347    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -2.0534    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.6452    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.1524    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -0.6096   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -1.1745    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -1.6056   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.0181   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    2.4125    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    2.2625    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.7484   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.8322   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.6029    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.0716    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    0.7280    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -0.3610    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.9238    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -0.6927   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.2464    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.6048   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -2.5104    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    1.4463   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.0942    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1720    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20327362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
9
5
6
2
11
4
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.06
14 0.66
2 -0.57
34 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
01362BC200000001

> <PUBCHEM_MMFF94_ENERGY>
58.5204

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18042106692360385031
12423570 1 14134901959026292501
12932764 1 18041002791629518386
13024252 1 16008748009137977293
14993402 34 14908176443868990705
15309172 13 16558758939836040934
15775835 57 17846498149451597668
16945 1 17676753349505879271
187816 3 16153704358037405083
19837323 101 18116698630683271989
20653085 51 18189611636066963596
21524375 3 16339500708771934688
23402539 116 18411693293053660525
369184 2 18411135814239734062
5084963 1 18343021081894728008
68250623 7 17828211213855716573

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.76
1.51
1.45
5.09
0.13
-0.39
0.57
-0.13
-0.6
0.15
-0.58
-0.16
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.766

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
