646343
  -OEChem-05062411003D

 29 31  0     0  0  0  0  0  0999 V2000
    2.8532   -0.2157    1.4404 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.2773   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.7260   -0.0081 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.1005   -0.0636 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4175    1.4518   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.2589    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -2.0222   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.2367   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.9142   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.3159   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    0.1166   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.3358   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -0.0756   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.6254    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.1733   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -0.3644   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -0.4063    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.3974    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -1.6320   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -2.4923   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.7837    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    0.8512    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    0.5342   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.4753   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    3.1937    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    3.2428   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -0.1109   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -0.4659   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.5396    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
646343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.17
11 0.01
12 -0.17
13 -0.01
14 0.14
15 -0.15
16 -0.15
17 -0.11
2 -0.63
27 0.15
28 0.15
29 0.15
3 -0.86
4 0.71
5 -0.07
7 0.14
8 0.14
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 anion
5 1 13 15 16 17 rings
5 6 7 8 9 10 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0009DCC700000002

> <PUBCHEM_MMFF94_ENERGY>
59.4796

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333446556226024643
10130415 120 18261392286313156434
10493431 412 18126576609109746425
10967382 1 18050568744306485845
10989021 7 18339361988717757829
11132069 177 18413388730660630643
11680986 33 17975981178186557129
12032990 46 18412831308330242718
12236239 1 17748826302768941722
12553582 1 18408601491630630091
13140716 1 18339083816971500033
13221675 6 18409450288721320811
13538477 17 18040998483650914874
13862211 1 18410852192207279887
14115302 16 17676493898863311406
14614273 12 18116429250307956853
14911166 2 18409724063269796653
15196674 1 18338517542291521509
15209294 21 17774452564258378481
15375462 189 18040995150360427322
15536298 74 18270119165884869256
15848700 24 18271801362735036966
16752209 62 18335692823884169955
16945 1 18410854348137807557
17804303 29 18412826906168008521
19049666 15 17702106863676973654
19141452 34 17846782948828441551
19422 9 17968095283645833586
200 152 16298381349505476034
20028762 73 17985270926704529159
20510252 161 18272089366299615928
20871999 31 18339375097342911596
20905425 154 18125724495855630718
21029758 27 18260838128178980037
21267235 1 18337681900912706531
21501502 16 18053383489799685271
22802520 49 17843412786590479510
2297311 6 18342470222828107190
2334 1 18050566545520496669
23366157 5 17826228776953024100
23402539 116 18341886403201573566
23463225 33 18334010558367208258
23532345 42 18341324582961493160
23557571 272 18272940393132506292
23559900 14 18199470961935021190
2748010 2 18194394722449125365
335352 9 18410856543056195173
43471831 8 18262796263962630938
465052 167 18189345726447710491
474 4 17024884890562742572
5104073 3 18339645641100268816
5902787 121 18336824307280094058
69090 78 17417805166761776486
7364860 26 18054791951357924336
77492 1 17676489415449892504
81228 2 18268727038108836688
8809292 202 18261115226758245451
8863177 126 17535482740347258795

> <PUBCHEM_SHAPE_MULTIPOLES>
332
7.31
2.29
0.9
2.01
1.22
0.11
-2.41
0.23
-1.48
-0.03
0.9
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.626

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$