20645258
  -OEChem-05102404033D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.4045   -2.0589   -0.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -2.6272    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.1449   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -2.6787   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    0.0967   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.4880    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.3548   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.9204   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    2.3866    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.8019   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.5524   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.3357   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    1.9394    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    1.0323    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    2.8893    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -1.3031   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.4586    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.8774    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    0.2223   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    3.0044    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    1.4088    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    3.0964   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.4945    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    3.8347    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -1.7137    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -2.1268   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.8272   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.6071    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20645258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
28 0.5
3 -0.65
4 -0.65
7 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
013B058A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3829

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17337570268994044951
10967382 1 17907015075791149652
11578080 2 16986856068522181299
116883 192 18341050812813382655
12553582 1 17979354492846033734
12730499 353 17829321390268032557
13140716 1 18339079276679807000
13380535 76 18124594189063850725
1420 336 18410008823532757938
14790565 3 16966905610657894413
15042514 8 18337111142286520770
15309172 13 18122633755574027897
16945 1 18268995289018360316
193761 8 18339079401413232212
19591789 44 17905892478719334915
20510252 161 18272651225210317129
20511035 2 18272925034044781628
20645476 183 17898034385380372228
20645477 70 16679487799168452911
20711985 365 18411135852957808238
20871998 184 18271810150248700111
21501502 16 18409451414287647452
21524375 3 18192993721054446189
2334 1 18411136935184454973
23388829 49 17692246756626002396
23402539 116 18127114291232066348
23419403 2 16753453921932087504
23558518 356 18335701658536841850
23559900 14 18199185084838611822
25 1 18050566235935172645
257057 1 18053651753214478207
2748010 2 18412545431112280572
34934 24 17980472691718005679
352729 6 18340772524633976453
43471831 8 17616252481590247608
54173680 148 18410575093274138514
589210 1 18338796822730016844
7364860 26 17114663476196853839
81228 2 18263356052782802849
81539 233 17757555153319212957
8809292 202 18409733937193972450

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
4.8
3.57
0.75
2.69
1.32
-0.07
-1.09
0.04
-2.41
-0.06
-0.07
0.38
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.741

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$