69531457
  -OEChem-04192409193D

 36 36  0     0  0  0  0  0  0999 V2000
    0.0798    1.7525    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.9837   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -1.2126   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.3131    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.4041    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.5233    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.6173    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.8480    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -0.6100    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -1.9812   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.8621    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    2.0887   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.5147    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    2.5037   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    3.3983   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.9011   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -2.3011   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.7603   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    1.3978    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.4437    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -2.9853   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -2.7585    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    2.2891   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    3.0094   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.3422   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -0.0706    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.8482   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.1254   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    4.0056   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    2.8010    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    4.0636    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.3287   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -2.2222   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -2.9600    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -2.7157   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -1.1406   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  3  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69531457

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
13 -0.18
14 0.28
16 -0.14
17 0.28
18 0.71
2 -0.36
21 0.15
22 0.15
26 0.15
3 -0.65
32 0.15
36 0.5
4 -0.57
5 -0.14
6 0.08
7 0.14
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0424F74100000001

> <PUBCHEM_MMFF94_ENERGY>
62.1858

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18126292939441475937
10498660 4 18337675205211172790
10756046 5 18336829796296206493
10989021 7 18338800129622498864
11132069 177 18339923710616279888
11578080 2 17242702451544972260
11680986 33 18046632484004808379
13140716 1 18410583907190978881
14790565 3 17907022772394637073
14955137 171 18121529918977241721
15196674 1 18411138039481387672
15536298 74 18270400619602949912
16945 1 18335412500407354115
20739085 24 18046933708037627267
20871999 31 18408323263427493327
21029758 11 18342171189502850897
21029758 27 18334023812667802363
21339142 51 18336829693053142557
21501502 16 18340214106277227897
22182313 1 18265029483879350421
2334 1 18337950211830485841
23366157 5 17969783179965705548
23402539 116 18339919321312859590
23419403 2 17916563440988808928
23557571 272 18271536316541230414
23559900 14 18341043133390576408
23566358 2 18338230586826090076
2748010 2 18339628019181989353
3071541 250 18268153226298888849
34934 24 18190736444972673528
350125 39 18410016550664492993
4175511 318 18042123159059308381
43471831 8 17473262553592699360
59554788 170 18264208183342855399
59554788 191 18410851075098480317
7364860 26 18125159583128262368
81228 2 18268446658796926226

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.75
3.25
0.85
5.24
2.46
-0.08
-3.96
-1.38
-1.03
-0.48
0.29
0.07
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.425

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$