263520
  -OEChem-04182404423D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.9474   -0.5454    2.2819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -0.7885   -0.6573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    2.4846    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.4758   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6571    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.4050    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -1.5474   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.5799    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.7941   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.3152    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.2684    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.8939   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    0.4120    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    0.6951   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.9811    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.0810    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.2020   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.1861   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    2.3967    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.4963    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    0.9945   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    0.8341    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.5581   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.1269   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
263520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 8 11 12 15 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0004056000000001

> <PUBCHEM_MMFF94_ENERGY>
50.4792

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822291253777467354
11471102 20 18411134745093629196
11615757 297 18343863311901373346
11796584 16 16805879581485056074
12236239 1 17561081419202401085
13296908 3 17821732749320841241
13862211 1 18339640028480559798
14386348 63 17894352185389924195
15219456 202 18186800300751267485
15375358 24 17822283626548435269
15375462 189 17775564269045060697
16752209 62 15140966209558748625
16945 1 18412823573605663684
17870717 6 16950288373430307251
1813 80 17987812804350088548
18175812 5 17967814967967342989
18186145 218 18202284727532332420
19050596 39 17632581539116944347
19141452 34 17969236671663902899
19422 9 17632580461206785861
19862831 5 14057006013757545991
200 152 18272081691377420637
20028762 73 18131624603841365967
20279233 1 17822008726934455369
204376 136 18122902298821077896
20645477 70 18409721867998260758
20871999 31 16660649522571879365
21065201 7 16732976522649444281
21267235 1 18343587330167086374
22112679 90 17132112450641184393
23557571 272 17385714790645187965
23559900 14 16950281806303634922
2871803 45 18114175324453830571
3286 77 18410009927323541932
474 4 17557691753461076296
6049 1 17967253100161453724
77492 1 17489587887340552173
90316 7 17060346184477648345

> <PUBCHEM_SHAPE_MULTIPOLES>
346.6
9.39
1.65
1.34
0.26
0.21
-0.39
-3.19
-0.31
-1.96
-0.05
2.14
-0.08
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.9

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$