41097325
  -OEChem-04252404423D

 20 20  0     1  0  0  0  0  0999 V2000
    1.9525   -0.3099    1.4783 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8095    1.3371    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.1691   -0.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2521   -0.0489   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.5843   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.1062    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    1.1211   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.3435    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.9936    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.2338   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.1764    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.4871   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.3062   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.9528   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.5735   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -2.0251    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    1.9540   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.8150    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.1450   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    0.2647    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41097325

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
3 0.04
4 -0.14
6 -0.15
7 -0.15
8 0.91
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0273186D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334583472792176481
11031198 65 17561086907875277724
12326174 3 16988013686720462582
12524768 44 18408890628786526093
12932764 1 17531252716570498717
13839132 238 18338801113154360925
15219456 202 18342746186802692166
15310529 11 16702302317630568205
15775835 57 17822292349036397329
16945 1 17822020791576698095
19973954 147 18199755756035474809
20645464 45 18410573959503018627
20715346 28 18337967726638163791
20871998 184 18196097861476003815
21040471 1 17898014534057360597
23235685 24 18131068255441685480
23552423 10 17241907568935582789
2748010 2 18263093136628498311
3248919 1 18272083868757131977
369184 2 17967242105329609641
5084963 1 18265631883006769127

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.15
1.46
1.08
0.3
0.08
0.07
-0.73
0.7
-0.12
-0.23
-0.48
0.2
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.844

> <PUBCHEM_SHAPE_VOLUME>
122.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$