445557
  -OEChem-05062402383D

 34 34  0     1  0  0  0  0  0999 V2000
   -4.1490    1.2228   -0.1132 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.3667    0.1107 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.5418    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -1.8290    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.6266   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -3.5478    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.0461    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.3127    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.3576   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    1.8578    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.2275   -1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.4382   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    0.7841   -0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.1722    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -0.8838    0.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -1.5680   -0.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6056   -2.2910   -0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3776   -1.3892    0.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7595    0.3784    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -0.4870   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.2400   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -2.4789   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -1.9639    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.1543   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    0.7793    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.1745   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.0901   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -2.7231    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.1267   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -4.0855   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    3.1553   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    2.5444    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.9874   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.8317   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445557

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
9
20
8
15
23
18
6
21
4
5
12
10
2
11
13
16
14
19
7
17
3
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 0.56
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
20 0.28
28 0.4
29 0.4
3 -0.56
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006CC7500000001

> <PUBCHEM_MMFF94_ENERGY>
-22.0559

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 11600002124662134973
12173636 292 18268427026449012854
122479 349 18334577979434091962
12596602 18 14996578303670620164
12633257 1 16660639700335412968
12969540 114 18342447149515044565
13544653 18 8646766690277492816
14123255 52 18412259553978577776
14142880 1 18116420643124865222
14252887 29 11602539823611483744
15061688 2 18408039602502228979
15163728 17 18268172940067058396
15342168 16 18261111910948287780
15534591 1 18339919411053563574
15885798 251 8502376645764228523
1741750 31 18340205288577234258
17834072 32 18340771537150240096
18186145 218 18051700945394744235
18785283 64 18189334576628142314
19784866 34 18272089379142183369
20291156 8 8862947169136292136
20645477 56 18127978714115120624
21250096 35 9367347028666619829
21524375 3 18410571790454947939
22620623 9 16270783714885617575
23227448 37 18335702813978302021
2838139 119 18343014471761218028
4028521 119 17988645241810323128
43658 37 18343015601458514040
474 4 18409451362584379645
633830 44 18059299742899171479
81539 233 18339359665140457231

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
9.69
2.96
1.23
0.32
1.02
0.05
-10.16
0.25
0.57
0.04
-0.2
-0.11
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.098

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$