2772280
  -OEChem-06192423183D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.5511   -1.8723   -0.4465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -0.7157    0.0847 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.3857   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -1.9204    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    0.9477   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.1801    0.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.0237    0.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6239    0.6904    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.7319   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.6357   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    2.4892    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.2214    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.7545    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.5040    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.4344    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.4843   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    0.7612   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.4446   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.7570   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.6821    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    3.1534    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    2.7991   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -0.4508    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -1.3366    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.2099    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2772280

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.11
12 0.57
13 0.35
2 1.09
23 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.73
7 0.3
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002A4D380000000C

> <PUBCHEM_MMFF94_ENERGY>
24.5297

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9079125457598797879
10219947 1 17632858628948038620
11031198 65 11458412540738702767
11769659 78 18187077309093898234
12138202 97 17908138781017631804
12808571 1 10879698893088558866
12932764 1 18410016537383451945
13705890 14 16805611416084305362
14128692 85 18040443191165045005
14252887 29 18060154144748584331
14787075 74 18266460000304878144
15375462 189 18408613564667641883
16945 1 18268144267065824120
17357990 137 10231755544099848382
18186145 218 13118291334630813822
20201158 50 18259988192795426907
20645477 70 18126845134970822247
20653091 64 18201167662130507713
20711985 344 17840324228025967497
20871998 22 18059309681147636727
21028194 46 10953753212995541636
21061003 4 18060424611861083545
21524375 3 17123112080537808217
23402539 116 16588300549832154486
23559900 14 18265605486660111346
25 1 11025783289293983709
3312278 4 18335986359123747168
549884 4 13551461592730043207
7364860 26 18126286586736257041
81228 2 17912934872181276169
81539 233 17904194081147350261

> <PUBCHEM_SHAPE_MULTIPOLES>
250.66
5.12
1.99
1.15
2.52
0.46
0.21
-3.21
-0.11
0.18
-0.19
-0.18
-0.08
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.617

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
