174260
  -OEChem-05072413463D

 28 29  0     0  0  0  0  0  0999 V2000
    2.4971   -1.0607    0.0794 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.7451   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.5592    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -1.9762    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.2076    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.3781   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.3281    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.1496    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    0.0014   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.0488    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    1.2577   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    2.6345   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.5844    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.7354    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -2.5045    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.0829   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.9798    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    2.1552   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    3.5477   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.7101    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    3.7135   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.6236    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -2.6618   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -3.3036    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -0.5828    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    0.9096   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.6266   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.1771   -2.1545 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  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  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>
174260

> <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 -0.15
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 -0.14

> <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 7 12 13 14 rings
6 5 6 8 9 10 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>
0002A8B400000001

> <PUBCHEM_MMFF94_ENERGY>
42.4604

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410291406452580499
11471102 20 18337385041294310101
11578080 2 17169804757661648948
11680986 33 18338796844241607865
116883 192 18270685264091438805
12553582 1 18337386050216239106
13140716 1 18338518642014100795
13380535 21 18192721257145891337
14115302 16 17749682826063160742
14178342 30 18124303076518443601
14252887 29 18272658917549225098
14648413 74 18265052616520205961
14790565 3 17764042263328700352
15001771 113 18411987965747758713
15375462 189 18186800249185306154
15442244 35 18411983576734144369
15536298 74 18270398407446833576
15848700 24 18271800181903782829
16945 1 18337671901816956065
17990270 104 18338797947699978234
193761 8 18266177429784329385
19591789 44 16972534542997337993
19868273 325 18337958878615143980
20510252 161 18055631720242574072
20645477 70 18268424823289065135
20871998 184 18128810842105575652
20871998 22 18270404884431342422
21029758 11 18341603785832315469
21267235 1 18410019822748869634
21296965 67 18339078190147837849
21501502 16 18267304420713066015
221490 88 18191310591953665515
22721475 48 18411984641479799788
23184049 29 18410292527465535415
2334 1 18193839464465568051
23402539 116 18270103605144295159
23419403 2 17554280870833632329
23463225 33 18410573998173633021
23552423 10 18263081183491842133
23557571 272 18128822945872022398
23559900 14 18341325699368588640
2748010 2 18410289259058674757
335352 9 18410291385531658285
34934 24 18410283709908128802
352729 6 17472691425683968704
43471831 8 17832982024451648408
5902787 121 18335132120198846114
7364860 26 18270399524238726192
74978 22 18410293640183798939
81228 2 18195820561096391008
8809292 202 18261394485273297051
9709674 26 18193276510423388443

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
5.49
2.92
0.75
1.97
0.65
0.07
-2.13
0.04
-0.79
0
-0.29
-0.27
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.817

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$