60791402
  -OEChem-04252408313D

 27 29  0     1  0  0  0  0  0999 V2000
    0.0822   -1.4590   -0.0345 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -1.3193   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    0.3184    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    1.0516   -0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.5305   -0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0291    0.1853    0.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6293    1.6146    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.1528   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.2458    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    0.4396   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.9406    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.0793   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.7007    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.3288    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.0431    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.0077    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.4960   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.2647    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    2.2896   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    2.0833    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -1.6011   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    2.1520   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -2.7721    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -1.6244    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3409    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    1.8773   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    0.3344   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
60791402

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.23
11 0.04
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.14
17 0.1
18 0.1
19 0.1
2 -0.65
20 0.1
21 0.5
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.01
6 -0.1
7 -0.2
8 0.29
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 9 anion
5 1 4 8 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
039F9A6A00000003

> <PUBCHEM_MMFF94_ENERGY>
28.7319

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.572

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408885152782305741
11401426 45 18342454846475902655
12119455 92 17489868237030277551
12236239 1 17385725802656244316
12251169 10 18334293171251640100
124424 183 18131632304969921233
128620 24 9655578517230289200
13214271 11 18413106182538221167
13380535 76 18410294701225616759
13533116 47 16773800243102225134
13675066 3 18341893030151306322
14004511 7 18411139142939634761
14123238 8 11815896760097772801
14866123 147 17120026357289346098
15042514 8 18263369251919176747
15196674 1 18337391642505939689
15531645 54 18340488872055767983
15536298 74 18341050722635192222
17804303 29 18408606984677341909
17834072 33 18187651357622581724
1813 80 16805327665107367694
18186145 218 17531238508602321197
19141452 34 18412262852329078855
200 152 17561078112172437855
20279233 1 17846224366529173359
20645477 70 17489028150471022926
21065198 57 18341049708917058128
21267235 1 18334866047433859595
21279426 13 18123188996007905348
2215653 11 18272654502401849638
23402539 116 18201431489461080573
23559900 14 18341893026109812976
26918003 58 18272650151594554264
3004659 81 18188496775181035702
335352 9 18409167692995406237
351380 180 18130785663784040329
3545911 37 18411982442409013027
42 15 18334857229596579168
4214541 1 18409729581843991657
5104073 3 18336266850600621937
542803 24 17022905652797806845
59755656 215 18264490594158414527
633830 44 17822290231601540023
6430166 295 18409166606162899653
69090 78 18201997750438810607
7364860 26 18268148652180460695
77779 3 18409168852483601416
9709674 26 18338521944744237422

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
10.7
1.58
0.72
3.68
0.26
0
-0.92
-1.14
-0.54
-0.02
0.22
0.01
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.904

> <PUBCHEM_SHAPE_VOLUME>
178.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$