2767048
  -OEChem-04262405433D

 34 36  0     0  0  0  0  0  0999 V2000
    7.6341    0.1609   -0.0296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -0.9662    0.0234 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    1.9744   -0.0223 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -1.6687   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.5799    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.0955    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.7682    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.3724   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    3.0119   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.6466    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.5686    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    1.0213    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -0.5082    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.5438   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.1212    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.2568    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -0.2925   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    0.1930    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -0.1491   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.1950   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.0060    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -1.7698   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.4312   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -0.9569   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.5824    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.6440   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -0.1456    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.2090   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.7861    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -1.8942   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    2.0891    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -2.8506   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6053    1.0641   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497   -1.4044   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2767048

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.01
11 -0.02
12 0.14
13 -0.15
14 -0.15
15 0.72
16 -0.15
17 -0.15
18 0.12
19 0.18
2 1.37
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 0.18
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.55
8 -0.23
9 -0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 3 8 9 11 12 rings
6 10 13 14 16 17 19 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002A38C800000001

> <PUBCHEM_MMFF94_ENERGY>
49.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18050286969061872558
10165383 225 17275101744033228902
10906281 52 18264226771370520713
11315181 36 18273217504569916625
11646440 116 18272660055989540841
11796584 16 16805609178453934658
11963148 33 18410004446798663854
12166972 35 17675925378996502340
12236239 1 17894347757378959674
12516196 113 18343302565482667145
12596602 18 15769772481573228071
12623949 98 17202781293116542950
12730499 353 17346599660767043614
13464513 79 18341893004428871394
13533116 47 15051459275793689254
13685833 64 18409731785578783659
13862211 1 18408322181185327474
14123256 10 18114181938619031458
14787075 74 18040434386730086346
14955137 171 18060138764460056825
15183329 4 18260828198715602069
15849732 13 17989205962464520197
15927050 60 17765713916413678636
16087824 20 18265896861927764693
17492 89 18047465626578658386
18222031 100 18413112757695275256
18681886 176 18201150044638883235
19319366 153 17458616813834817250
20028762 73 18130504240558584055
20567600 75 16487260924281392829
21033648 29 16916489368981058691
21150785 3 15213018280627319099
21267235 1 18410860988526583835
22224240 67 17418086633475522054
2260408 40 17344661230130647923
23402539 116 18411133632343853599
23522609 53 18042995123563329565
23536379 177 15864068754417138245
23559900 14 18340762732910265185
23622692 118 17986942150334631655
23622692 88 17918270974193836485
249057 3 18411135849675697381
3004659 81 18260551142775195908
3178227 256 18187378640200174075
335352 9 18409444787891568861
3411729 13 18196363943627932472
34797466 226 17131837590278015336
4325135 7 18113900454952224590
4340502 62 15123512514386671388
439807 62 17314240024313197931
4463277 17 18410855460191679689
465052 167 18411983572270346038
5104073 3 18340773758133382673
5486654 2 18333453140442525106
59682541 35 18342734157121503368
7495541 125 18041001781990294533
8863177 126 17897458409276984859

> <PUBCHEM_SHAPE_MULTIPOLES>
470.93
18.48
1.97
0.96
5.77
1.15
-0.01
-4.34
0.19
1.08
0.03
-1.29
-0.27
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.967

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$