5745724
  -OEChem-05052407143D

 39 43  0     1  0  0  0  0  0999 V2000
    3.2018    2.5589   -0.2349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.3854    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -1.9862    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.1186    0.4427 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587    0.7179    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2559    1.3445   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3487    0.2835   -0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766    1.4297    0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2019    0.4203    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.5474    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -1.0454   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.3987    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -1.4224   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    2.4653   -0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4497    1.8289   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.6988    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    2.3207   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6362    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -2.5596   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.8164    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.7626   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    2.2347   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    0.7117   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    1.9623    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    1.3735    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -0.1125    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.9019   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.8833   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.4538    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -0.3610    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    3.4582    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    1.8134   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.6979   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322   -1.6994    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.2255   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852   -0.5576    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -3.2824   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -3.6547   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -2.8268    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 39  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5745724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.43
15 -0.29
16 0.08
17 -0.29
18 0.27
19 -0.15
2 -0.36
20 0.08
21 -0.15
3 -0.53
32 0.15
33 0.15
37 0.15
38 0.15
39 0.45
4 -0.81
5 0.14
6 0.14
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 cation
5 2 5 8 10 16 rings
6 10 13 16 19 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0057AC3C00000001

> <PUBCHEM_MMFF94_ENERGY>
73.2499

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18265899236273461219
10948715 1 18125167279614782653
11578080 2 16230040126192046301
12035758 1 17904759982080888401
12403814 3 18266166250032184042
12423570 1 18048562006536471777
12592029 89 18191032393920768545
13140716 1 18200297931290465170
13172582 1 18200585904483830362
133893 2 17972916693272500529
13681431 1 18117866354791550581
141345 1 10820787188916058477
14142880 1 17696746658486848632
14181834 199 18411429418230462551
144361 1 17756950718118319973
14817 1 15308634847634776593
15309172 13 18193842775801314553
15881359 60 18125126417221900187
16945 1 18199165442871602561
17357779 13 18124015854848818487
1813 80 18198358259608494262
19591789 44 17979358890876714014
19868273 325 18048321037459405750
21029758 27 18338517426580839550
22182313 1 18194375841857353024
2334 1 18055053604881157502
23419403 2 17968079894276859157
23559900 14 16950287291119556850
2748010 2 17981583997621421094
576247 118 17973752206161064283
7364860 26 18410579508495458445
81228 2 17543369154161714896
8272917 22 18341060670280070665
84936 31 18339375139822968965
90525 40 17758401055501628508

> <PUBCHEM_SHAPE_MULTIPOLES>
417.32
4.66
3.13
1.54
2.36
0.86
0.13
-0.08
0.87
-3.1
-1.11
0.45
-0.27
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.633

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$