648002
  -OEChem-04242422003D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1313   -1.8863    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    1.7293   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -1.3453    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.3626   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.6024   -0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.9703    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.9034    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.3158   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.1725   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.7275    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.0214   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4800   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -0.6936    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -1.0305   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.3137    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -0.4496    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.6469    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    1.6505    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.7843   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -1.7668   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.3641   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.3961   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.0747   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1506    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    0.9222    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    2.6939    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    2.8538   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -2.0776    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -2.6405   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -1.4213   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648002

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.18
10 0.2
11 0.12
12 0.71
13 -0.14
14 -0.15
15 -0.15
16 0.87
17 -0.15
18 -0.15
19 0.44
2 -0.57
20 0.14
21 0.37
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 -0.57
4 -0.55
5 -0.53
6 -0.51
7 -0.66
8 0.08
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0009E34200000001

> <PUBCHEM_MMFF94_ENERGY>
51.6071

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18338236076131533892
11315181 36 18131353003046286929
11405975 8 18410573989973913488
12107183 9 17760927342469781704
12236239 1 18040435486209896326
13073987 5 18412263939045443104
13167823 11 18408882949543438090
13288520 33 18411700989519036127
13533116 47 17775568611737350018
13862211 1 18413106191059850191
14341114 176 18410579500253657456
15042514 8 18265337399139329251
15196674 1 18410855468918653888
15788980 27 18334298664794289096
17834072 33 18413388760931026140
17844677 252 18411144631961021736
1813 80 16950280719824908188
18186145 218 17749101206202920974
19141452 34 18410292535971145622
200 152 18060700597711152457
20645477 70 18341897364396021222
21065198 57 18411418457837887362
21236236 1 18412826876630777489
21267235 1 18409737261177127026
21279426 13 18339642222606883532
23402539 116 18343297063856330109
23536379 177 18411419496945731568
23559900 14 18341890810075389488
239999 70 18342461426972825526
3004659 81 18335140865617241838
335352 9 18410855421568590500
34797466 226 17703239528289663788
351380 180 18412262843728289212
3545911 37 18412546535361928640
4073 2 18041284378560417242
4214541 1 18410855447285672292
42788 4 18410856564119405670
5104073 3 18411419522847476248
5283173 99 18338232669953955976
542803 24 17530686515463912916
559249 180 18337387141369949866
59755656 215 18339365154610088182
6138700 20 18337392622033367946
633830 44 17458626752683745808
7495541 125 17703787067472685048
77779 3 18410293635930958180
90127 26 18187091650137425296
9709674 26 18336551637303189058
9965369 4 18410854313387776763
9971528 1 17894914044701513404

> <PUBCHEM_SHAPE_MULTIPOLES>
383.78
14.22
2.05
0.6
5.26
0.07
0
1.62
-0.11
-0.13
-0.01
0.06
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.681

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$