64962659
  -OEChem-04232421243D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.0174    1.9675   -1.5498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.5549    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -2.6012   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.4088    0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.6513   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.1250    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0421    1.3398    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.7833   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6583    0.5371    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.7174   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    2.2732   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    0.9090    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.0949    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.6421    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.9682   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.8802    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    1.2460   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.6024    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.4607   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.5194    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    1.8970    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -2.2522   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.6026   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.7716   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    3.1063   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959    2.7208   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    0.5001   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    0.1615    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.7714    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -2.9225    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -3.5724    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.1367    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.6985    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    2.0711   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570   -1.2102    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.6777   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
8
18
24
12
28
16
30
22
25
34
13
9
26
27
17
15
7
23
29
2
11
4
10
32
3
5
20
21
6
31
19
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
13 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 13 15 16 17 18 19 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF406300000001

> <PUBCHEM_MMFF94_ENERGY>
80.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18262513693990324981
107287 299 18343016688164263707
10871710 139 16603519237864633292
10922049 32 18335136522751106674
10980938 120 18131068225450604995
11031198 65 18202843262064110045
11132069 177 18339920527602330440
11578080 2 15504881275139895686
12236239 1 16200434667438307361
12592029 89 18333445431139499754
13380535 76 18341333396028870490
13583140 156 17096345371632889600
14787075 74 18197217160286754707
15219456 202 18410012109251064203
15309172 13 18201156662719152145
15375358 24 18113892754750998477
15502722 9 18201159866691070918
16945 1 17917992801777911921
1813 80 16269413482911096550
18186145 218 18340218413659596050
20344682 1 18335979865170242245
20645477 70 18200585892073416215
21524375 3 18340199812388566578
22802520 49 18192150391388402181
23114952 82 18339652113747748324
23227448 37 17901107735281916684
23402539 116 18188197814268336519
23419403 2 17551005533179407182
23557571 272 18113623365422031197
23559900 14 18115022983330949046
238 59 18052218939524636877
25 1 18273213114301060584
2748010 2 18261686912743672863
3323516 105 18271537432720868455
5262128 65 17771638840461233511
58051976 378 18408599258189503421
7364860 26 18271806753109111718
77492 1 16200429135626015915
81228 2 17330808714463959042
81539 233 18411696590918838446
8272917 22 17774449282934849877
84936 31 18060140894768922702

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
6.83
2.62
1.29
1.78
0.88
-0.28
-2.63
0.81
-1.14
-0.63
-0.29
0.21
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.302

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$