506066
  -OEChem-06181301143D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.5007   -1.2110   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    1.0546   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.0425   -0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.0078    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.0170    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.0074   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.2293    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -1.1866    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.0346    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.2381    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.1778    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.0436   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    0.8833    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -0.8647    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.8796   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.8837   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.1737    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -2.1375    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    2.1932    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -2.1376    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.7831    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    0.0082   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -1.1940   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
506066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
12 0.63
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.36
22 0.36
23 0.5
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0007B8D200000001

> <PUBCHEM_MMFF94_ENERGY>
25.1924

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15719392823895595072
11401426 45 18412538808425534880
12032990 46 18342740762164149123
13760787 19 17603581920045349587
14325111 11 18410568504947352329
14911166 2 18411416215390302701
14993402 34 18040433312798208686
16945 1 18410845560381545041
18186145 218 18410566301460636160
19026448 4 16774069691690056147
19026448 5 16588014702008991961
20201158 50 18060425703188919742
20645476 183 17822014241625471402
21119208 17 18040721359633992956
21293036 1 18408324397562427988
21501502 16 17983580706263166498
22485316 2 17775564234848826726
23402539 116 18411695479007378396
23402655 69 18195789809948541293
23559900 14 18342176679278170048
2748010 2 18121773104346563657
3312278 4 18410855443375567265
42 15 10663829559531777372
449060 50 13262405457670792302
4990 188 18201722842720056222
528886 8 18411127022700142195
7364860 26 18056477494146228464

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.92
1.28
0.74
3.66
0.01
-0.01
0.08
1.8
-0.7
-0.06
0.32
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.927

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$