238782
  -OEChem-05122415233D

 31 33  0     1  0  0  0  0  0999 V2000
   -0.2535   -0.8391   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.9414   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.9493    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -2.7807    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    0.2939    0.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6223    1.5561   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    0.6192   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.0151    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.8154   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.6435   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    0.7434    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -1.7871    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.5116    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -0.8267   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.4029    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -1.6653    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    0.2267    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.1116   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -0.5850   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.4145    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    2.4199   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.4506   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -2.7726    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.1468    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.2387   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.3167    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    0.6373    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -1.7409   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -0.8060   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    1.8129    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -2.5130    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
238782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
4 -0.53
5 0.42
6 0.06
7 0.09
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 1 5 6 7 9 10 rings
6 7 10 11 12 15 16 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0003A4BE00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3097

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060416937271496799
10411042 1 18265614269773675626
10616163 171 18129100211538781295
10622 236 17986363742414812391
10967382 1 18409729603651040068
11471102 20 18335982051187244116
12107183 9 17911248213096640289
12236239 1 17989489631974372219
12553582 1 18264483997015294738
12670546 56 17917708020082779545
13134695 92 18407759244027429765
13140716 1 18049721021010613648
13167823 11 18272933830069114983
13533116 47 18342174509987545243
13544653 18 18260832561774568991
13862211 1 18408601432070891058
14251717 144 18410008866271278390
14576447 43 18199459051405374351
14739800 52 17131538548863901248
14790565 3 17975984477102320532
15042514 8 17545037105249472330
15196674 1 18410292480395039873
15375462 189 18272653463003874441
15442244 35 18340772546240577905
15536298 74 18343584053096125944
15848700 24 18335700520734472838
15848702 151 18341333305855643271
16945 1 18335706095554842588
17357779 13 17895181204356950469
17492 89 18340487884657343519
17818456 19 17844542006634123465
1813 80 18338812103928056142
18186145 218 17385443211330837243
19422 9 18201719548469752831
200 152 18272083929440399773
20281475 54 18343014497741687151
20645477 70 18260824916806816947
21065198 48 18273500074452031753
21267235 1 18412271609719993878
21641784 216 17822873978409491772
221490 88 18190466145759804067
22182313 1 18189033353323083852
2255824 54 18339083816549811980
22646028 1 18202281416307543963
22646028 28 18272086098024682183
23402539 116 18339356353599404682
23559900 14 18410008874903476154
2748010 2 18264193722024790308
2871803 45 18113897117773217418
33824 294 18336262431406061376
474 4 18193556889814141057
5104073 3 18343306959603347059
5281201 14 17676486138031143701
573450 72 17704072885210009851
602551 16 15410324585221225717
7064713 232 17632574899319459867
7364860 26 18340205292819661656
7970288 3 18264202513327895579
8272917 22 18410579512816663301
83771 10 18410292467246186035
84936 182 17841995786506543601
9709674 26 18262241122538964787
9971528 1 18411134736255885184
9981440 41 17476066308222839153

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.67
2.32
0.84
6.57
0.39
-0.02
-3.29
-0.7
-2.99
0.19
0.81
-0.03
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.379

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$