70545359
  -OEChem-04242404323D

 33 33  0     0  0  0  0  0  0999 V2000
    1.4751   -1.0823   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.0883    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.2973   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.9198    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.8258    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.1479    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.2269   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.1179    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.2583   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    0.2119    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -0.0801   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.8109    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.7921    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.7541   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -3.2543    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.6997   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.0206   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    2.1956    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.0024   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    1.5834    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5432   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    1.0402    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.7018    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.4085    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -3.3754    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -3.6692   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -3.8350    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.0375   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -1.6803   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.8682   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -0.9045   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    0.4419    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.7178   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70545359

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
5
2
6
9
3
13
4
7
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.71
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.18
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04346FCF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113622274305250152
12236239 1 18060139838286289884
13083527 12 17752184125112208258
13760787 19 18343301432117586217
13836976 161 18186804699066765358
13862211 1 18336827490674098370
14251717 144 18408323276359822386
15207287 21 17458346350858087272
15238133 3 11239730733030440331
15375358 24 17095241423747060341
15375462 189 18201712955795017891
15852999 172 17530973487645484434
17834072 33 18060137673786238293
18186145 218 18410854386988010492
19422 9 17917720066975330276
19433438 38 17967808319463483381
200 152 18411698781631734201
20279233 1 17240770566501363145
20344682 1 17458343048086187470
204376 136 18260835946651948756
20645477 70 18115297878787098815
21054139 6 18339634637563315615
21267235 1 17989497332798038677
21618674 57 13830137182587026743
2297311 6 16200165291485215832
23402539 116 16630522934647914053
23557571 272 16588019070233371061
2871803 45 18410854352111060589
3060560 45 18259983795091397876
33824 294 18333730212766507994
474 4 18198339752963986040
474229 33 18333453162017510290
57003041 33 17967535666391829236
7495541 125 14979949311254661162
81228 2 17611186353301554730

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
9.55
2.01
1.07
0.82
1.96
0.1
-0.21
-2.24
-1.61
0.61
0.81
0
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.933

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$