262409
  -OEChem-05052413143D

 24 25  0     0  0  0  0  0  0999 V2000
    4.3400    0.9278    2.0086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.5034    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.4955   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.5294   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.4776    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.4938   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.5748    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.7078   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.2664    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.2971    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8863   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.2161    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.6837   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.8936    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.3124    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.1550   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.3430   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -2.3374    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.2411    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.0688   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.9310    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.4943   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.1310   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    0.7522   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.69
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004010900000001

> <PUBCHEM_MMFF94_ENERGY>
48.1016

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17676486185165208571
10498660 4 18409454669461492341
10608611 8 18202282502633648104
10646746 165 18411982464258337408
11132069 177 18408322181116768573
11471102 20 16774080665985533920
12173636 292 18337107839978812349
12236239 1 17313107462457735222
13214271 11 18271800267571052430
13538477 17 17967256403112279222
13764800 53 18410302388794739299
14178342 30 18333726944296558251
15219456 202 17917712418076335086
15375358 24 18201996629388841193
15669948 3 18260833725848271935
15775835 57 17822017497052017012
16945 1 18335144185041288895
17846911 113 18409444761024518857
18175812 5 18131635599251989926
18186145 218 17917725594893795314
19026448 4 17775009006882762494
19050596 39 17603583036747246520
200 152 15698001794991181198
20279233 1 18131354102658121734
20510252 161 18269840818050727081
20645477 70 16773804666823328366
23402539 116 18410292527929785478
23419403 2 17541903891766988277
23557571 272 18342468083280545174
23559900 14 18339932528416370942
25 1 16199867384274328170
474 4 16300376001079777916
495365 180 17489013860661193194
5104073 3 18339082588563666979
7364860 26 18123469384648689598
7615 1 17386004035043539934
77492 1 17240766215689183038
90316 7 17821997697232144828

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
8.18
1.68
1.32
0.62
0.22
0.02
-2.82
1.23
1.39
0.23
-1.82
-0.03
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.497

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$