6931336
  -OEChem-04182420273D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.3116    2.2203   -1.3932 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.1207    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.0211   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.7767    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.4041    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    0.0034   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -2.1739    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.7496    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308   -1.3741    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.0011    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.1715   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    0.0552    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.7184   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.6340    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4075   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.3653   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.1556   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.0154    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.7307   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.0263    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.2915    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.5745   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -0.1089   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -2.4142   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -3.1267    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8519    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -1.9257   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -1.2593    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.6234    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.7556   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -0.6003    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.9710   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.9003   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6931336

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.14
11 0.91
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
8 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 10 12 13 14 15 16 rings
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0069C38800000001

> <PUBCHEM_MMFF94_ENERGY>
36.5405

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408605833837174546
11132069 177 18131063814609194122
11578080 2 17844500332429410873
11806522 49 18127406980415703351
12119455 92 11959734828441618259
12553582 1 18412543215014858614
13132413 78 18343309188354113465
13583140 156 13614231560160419199
15375462 189 18341899609925321842
15906896 17 17769363925181150693
16945 1 18268422623780083873
1813 80 18339098041417894358
18186145 218 16443065001861356566
19422 9 18202007637479983922
200 152 18187361013290588658
20361792 2 18411411830360711735
20645477 70 18046895263543072623
20871998 184 18127413345456840429
21061003 4 18334296504473250963
21296965 67 18409727361351128885
21339142 126 18340484448360811338
21501502 16 18190185577321366400
22112679 90 18059028262163892677
22445834 79 18200316649042335851
2255824 54 18124034799654349837
232386 152 17274265083765755559
23388829 49 18412269457930679628
23402539 116 18260827077634348282
23419403 2 14575663232175634603
23463225 33 18343024388829934246
23526113 38 17458893929445387139
23557571 272 18341055103807406294
23598291 2 18057611073575331149
25610 137 18261398844960286974
2748010 2 18338780243945121420
34934 24 18410856516917145617
6992083 37 18130515184145127515
7364860 26 18054506078276310065
77492 1 17987807426644877523
81228 2 18189895309908778248
83771 10 18409450288626290859

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.17
2.52
1.07
1.16
1.7
-0.11
-3.91
0.29
0.49
-0.13
-0.68
0.06
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.941

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$