53528886
  -OEChem-04262406413D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.6429   -1.9924    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.1093    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.6189   -0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.5832   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    2.1310    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.8846    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.2578    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    1.8846   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -0.7820    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.7964   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.5201    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.2381    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -0.4695   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.6190    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.7166    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    0.0779   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.9166    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -1.6025   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    2.0505    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    2.8722   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.5663    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.4216   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    2.9646   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    1.5099   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.6876   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.4300    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5670   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -2.5989    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.2073    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.0771   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5941    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -1.3791   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -2.5907   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -1.5562   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53528886

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.24
13 -0.15
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 0.26
2 -0.48
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
4 0.3
5 0.14
6 -0.14
7 0.12
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
5 2 4 5 6 7 rings
5 3 12 15 16 17 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0330C93600000002

> <PUBCHEM_MMFF94_ENERGY>
52.503

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202560696424311991
104564 63 17970343715820335629
10967382 1 18408606946434079978
11132069 177 18412538791229763608
11370993 70 16917067737302914487
11471102 20 18408323289592792872
11578080 2 17914301707005841721
12236239 1 18273496767443219313
12553582 1 18334853879712336842
12670546 56 17846775208848779705
13140716 1 18189617314435378090
13675066 3 18334863813750055569
14004511 7 18343589529437904433
14178342 30 18048309235189898608
14251717 144 18411135844499891774
14790565 3 17903083562209985020
15196674 1 18410295808746560216
15442244 35 18341897363725841784
15536298 74 18343864428846136568
15848700 24 18408599254089630564
15848702 151 18129947771351511726
16945 1 18335989760959612480
17357779 13 17968082123523271205
17492 89 18201438129170089607
1813 80 18115603559998783444
18186145 218 17530682125828053330
19141452 34 18272088266666597167
200 152 18131345332550992727
20645477 70 18410012109135513430
21267235 1 18340779181812186298
22094290 60 14057004931647294513
23175994 123 17386012745305671029
23184049 59 18408611339853145489
23402539 116 18409161095957339654
23402655 69 18341612603009537244
23493267 7 15792003442280989253
23559900 14 17703785942576433928
2748010 2 17901956566863759760
296302 2 18335987544830145804
3286 77 17845923117391299376
34934 24 18409164450595725842
5104073 3 18412263964846798666
69090 78 18342175561605738147
6992083 37 18342746199909139949
74978 22 18337113487301591691
84936 182 17841994678505201576
9709674 26 18342463685313493110
9981440 41 17477190000258035337

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
7.97
2.05
1.04
0.06
0.12
0.27
-1.19
-0.23
-0.6
0.33
0.89
0.07
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.366

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$