60791404
  -OEChem-04192405193D

 24 26  0     1  0  0  0  0  0999 V2000
    0.0684   -1.4551   -0.0345 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    0.9591    0.0911 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.3294   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.3051    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.0573   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.5282   -0.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0218    0.1796    0.5356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6267    1.6102    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.1552   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.2560    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.4494   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.9311    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    1.0935   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -1.6874    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.3468    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.0255    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.4925   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.2691    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    2.2828   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.0812    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.6142   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    2.1650   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -2.7591    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -1.5920    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  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
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60791404

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.72
11 0.23
12 0.04
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.1
18 0.1
19 0.1
2 -0.19
20 0.1
21 0.5
22 0.15
23 0.15
24 0.15
3 -0.65
4 -0.57
5 -0.57
6 -0.01
7 -0.1
8 -0.2
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 10 anion
5 1 5 9 11 12 rings
6 11 12 13 14 15 16 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>
039F9A6C00000003

> <PUBCHEM_MMFF94_ENERGY>
26.0932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.572

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409165528210452361
11401426 45 18341891896475034559
12032990 46 18408608084146680710
12119455 92 17489869336494452047
12236239 1 17385724703429394676
12251169 10 18334856125536945468
124424 183 18131632304874969209
128620 24 9727636111320951664
13214271 11 18413106182485480151
13380535 76 18410294701193981239
13533116 47 16558754460406911782
13675066 3 18342455975851958354
14004511 7 18412547617276787081
14123238 8 12031788067287573992
14252887 29 18060143124701025998
14866123 147 17120025253493294042
15042514 8 18263369256177253251
15196674 1 18337391642421537169
15219456 202 18272375247680722054
15536298 74 18342177730785846726
17804303 29 18408606984635117917
17834072 33 18188214307597095548
1813 80 16877665638952812070
18186145 218 17531238508575940933
18522853 276 18272089396396022304
19141452 34 18412825806572212199
200 152 17632854235497006415
20279233 1 17846505841463692503
20645477 70 17560522798887452574
21065198 57 18341049708959249648
21267235 1 18334584572409695667
21279426 13 18123188996060672348
2215653 11 18272373027419851238
23175994 123 17632581547897088408
23402539 116 18201431489413581821
23463225 33 18260266364767862614
23559900 14 18341611551154220824
26918003 58 18272931626623992952
3004659 81 18188496775212723222
351380 180 18202561782803027097
42 15 18334857229622946434
4214541 1 18409729577485733841
5104073 3 18336548325556220601
633830 44 17822008756608992127
6430166 295 18409446977264430461
69090 78 18201997754702142383
7364860 26 18268430127114979839
77779 3 18409168852515256424
9709674 26 18338521944786441934

> <PUBCHEM_SHAPE_MULTIPOLES>
309.13
10.22
1.56
0.71
3.93
0.22
0.01
-0.27
-1.13
-0.47
0
0.25
0.02
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.807

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$