70597192
  -OEChem-04262405573D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.2058   -1.8088    1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.4022    1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.2567   -0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4556    0.0741   -1.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1240   -1.2643   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    0.1506   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    0.3519   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.4977    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2882    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.9151   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.6648   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.3600    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.8434   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    0.2942    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.7476   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.4489   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.1652   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -0.3266   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.1245    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.8047   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    2.0231   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    2.3992   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.9617    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2458    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6709   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    0.3505    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597192

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
16
17
11
9
15
12
8
4
5
3
1
14
6
13
18
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.1
17 0.1
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
24 0.15
25 0.15
26 0.15
3 0.04
4 -0.07
5 -0.2
6 -0.03
7 -0.19
8 0.72
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 8 anion
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04353A4800000002

> <PUBCHEM_MMFF94_ENERGY>
33.7716

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18410289173444094068
13024252 1 17894624894343651951
13581323 91 16298100986413715628
14144814 61 17346885546163113270
15775835 57 17846495993219993332
16945 1 15841546388145584607
18186145 218 17846500279650037645
192875 21 16702012042044523656
19422 9 13840275757784348749
200 152 16773504512669837333
20524608 308 18113337531079934283
20645464 45 18040991856078228412
20653085 51 18342457015381873517
228727 97 15339119022437356231
23402539 116 18334284397450976407
276578 36 17024025960905383657
305870 269 17751628863139319869
3248919 1 17822566222221447228
369184 2 18272931665083591199
5084963 1 16056610798114151734
63268167 104 17989205962612277656
69090 78 18342728624997917255
74978 22 17530968024552513652
8030462 33 15626230121521659462
81228 2 17387137679071744963

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.24
1.54
1.39
1.6
0.06
0.68
1.33
-0.45
0.04
-0.07
-0.94
-0.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.048

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$