440974
  -OEChem-05211320173D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.5903   -0.1227   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.3328   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.7311    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.3068   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    1.0686   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -0.7733    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.0964   -0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5845   -1.1349    0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4681    1.3605   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -1.0721    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.0908    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.3382   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.3792    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.0639    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -1.2413    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    2.3189   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.0031    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    2.2741   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9807   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -3.0856    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.9211    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    1.0800   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440974

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.29
11 0.01
12 -0.15
13 0.66
14 0.71
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
20 0.4
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 0.48
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 13 anion
3 5 6 14 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BA8E00000001

> <PUBCHEM_MMFF94_ENERGY>
27.9102

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261116252907087440
11132069 177 18410287030265982360
12423570 1 12820145622644086075
12491281 212 16916522362376487777
12932764 1 17749383789376146084
13024252 1 15574709197024701159
13581323 91 17131833191972755685
14144814 61 18412265038588563360
14713566 1 18201994465099935411
14993402 34 18412263943356072101
15309172 13 18408611339863870523
15310529 11 16660353771203075780
15775835 57 18260267477317347070
16945 1 18341620299643646664
17844478 74 17313108539951376444
18175812 5 17168152234228306093
19026448 4 16008468733057986616
193761 8 17833270105045654241
20645476 183 17604732069511781070
20653085 51 16056607555339879995
207724 885 18408041827174027496
21501502 16 18192711374273039124
23235685 24 18411132532763413536
23402539 116 18130492072535548932
23402655 69 18121197824423601829
23419403 2 16112254002157000215
23463225 33 18334292024912097018
23552423 10 17900541478013351044
23559900 14 18343017823037956200
2748010 2 18049717713653342636
369184 2 16588019108814268472
528886 8 18411414020656694266
57812782 119 14908177547137450656
63268167 104 18341328903450711977
74978 22 18341331214180124816

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
5.21
1.54
1
2.1
0.52
0.01
-0.65
-0.48
0.02
0.1
-0.54
-0.07
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.807

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$