747271
  -OEChem-04252408353D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.1596    3.0102    0.1560 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.5559    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -1.8986   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.6332   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.3338    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    2.0605   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.2048   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.1214    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.6907    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.7241    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.2256   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1014    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.3416    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.3289   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -0.7888    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.7812    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.7683   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.9944   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.7118   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.3918   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -0.3079    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -2.1648    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.0562   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -0.1791    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.1556   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -0.9575    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130   -0.9344   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.3366   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.8582   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041   -0.2407   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.0922    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  3  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
747271

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 0.5
11 0.62
12 -0.11
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.01
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.03
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 15 19 20 21 rings
6 5 6 7 9 10 11 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000B670700000001

> <PUBCHEM_MMFF94_ENERGY>
86.2886

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334861619095568674
10670039 82 18189631471016831718
11315181 36 17675930885133843914
11543360 7 15647059286656421982
11578080 2 17488153003909270409
11796584 16 16732979816968703131
12107183 9 15550262496410959658
12236239 1 17775287201227047999
12553582 1 18411697690356671687
12788726 201 18335416824916818392
13140716 1 18266459995535423706
13288520 33 18342459231489883823
13760787 5 18410296955808952333
13862211 1 18410288120766143434
15196674 1 18338517418227872454
16752209 62 18336256856148237960
17349148 13 18260832596155419246
17357779 13 18409156710780049485
1813 80 18272101490855175085
18222031 100 18342733031164942022
19141452 34 17775002422740343063
19489759 90 15430033253607862759
200 152 18407755932918516855
20028762 73 18129664239608595967
21029758 27 18261116278756162085
21236236 1 18339362954958805417
21267235 1 18410864264885205526
21641784 216 18041859332441373532
22182313 1 17986965041613208741
23175994 123 18260831535984539861
23402539 116 18341891883505801679
23536379 177 15502370114893253482
23557571 272 18131076987315796836
23559900 14 17168144593434104709
23569914 2 15406913680939936386
23569943 247 17700711570395331734
26918003 58 18113900472554034939
283562 15 18339360764857540801
3009799 131 18261943099052950901
312423 11 18337124426599709980
314173 85 18343867710122113737
34797466 226 16371022801060681534
350125 39 18411423894776672753
465052 167 18336837471218141315
5104073 3 18268424634410302682
542803 24 13830131698014003210
7495541 125 17531534277383290678
8863177 126 17752499904225002787

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
11.9
2.05
1.05
5.05
1.93
0.01
-4.95
0.13
-1.2
-0.01
-0.47
-0.24
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.484

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$