70635180
  -OEChem-04252404463D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.6227   -2.4002   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.5477   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -2.4075    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    0.5893    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.4295    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.5282    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.6241    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -1.6633    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.8214    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.5563   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.8751   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.9738   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -2.0608   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.8442    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    0.4341   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.6130    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.9571    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.3688   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    0.5475    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    0.4255   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.5302    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -2.5174    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    2.7847   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.9561   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -2.2450   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -2.9816   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.2934   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.3880   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7074    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.2735   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.5914    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    0.3744   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -3.2828   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    1.6339   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
11 -0.15
12 -0.15
14 0.63
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 -0.15
2 -0.65
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
34 0.5
4 -0.57
5 -0.14
6 0.09
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 14 anion
3 2 4 17 anion
6 10 15 16 18 19 20 rings
6 5 6 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435CEAC00000001

> <PUBCHEM_MMFF94_ENERGY>
73.1611

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573976835933616
11132069 177 18410005546240375065
11471102 20 18409728443551148605
11680986 33 18339092544113339442
12236239 1 17847059970150633281
12403814 3 17531521078890917485
13140716 1 18194117649772124160
13380535 21 18337683004666307226
13380535 76 18410851088252569546
13583140 156 16660635276086451576
15219456 202 17967812709199718893
15309172 13 18408322198607945665
15536298 74 18201720609157649038
15848702 151 17845095056418570583
16945 1 18412263964968324864
17349148 13 18339910567979378952
17980427 23 18044923817946506932
1813 80 17555748611640760654
18186145 218 18337956692608737063
19422 9 17775001241950961655
200 152 18272079497161095141
204376 136 18333450967014642635
20602899 9 16630536162477338110
20645477 70 18339069381512578199
20739085 24 18194425310694952945
22182313 1 18269014109728874118
23184049 59 18410294683454605105
23227448 37 17751089221746749652
23402539 116 18131626794326770996
23557571 272 16298660595030560061
23559900 14 16154274884060325402
25 1 18410007749706433957
2748010 2 18338530715246706438
34934 24 18337103562159645816
42630746 31 18411697668976566287
474 4 18413389839084069937
633830 44 18338802195828712039
69090 78 18412539929132398339
77492 1 17775001272163640009
81228 2 17541647757429516043
8272917 22 18340209571050122253
9981440 41 16406719781970769681

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.08
2.29
1.15
2.38
1.09
-0.05
-2.21
-0.36
-1.74
-0.11
0.58
0.16
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.77

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$