11522276
  -OEChem-05092407273D

 31 34  0     0  0  0  0  0  0999 V2000
   -1.9788   -3.1071   -0.1909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -2.0246    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.3435    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    0.8577    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.1610   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    0.1520   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.2320   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.3493   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.2864   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.9435   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -0.3722   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.4866   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.7881    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.6849   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.5533    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.0366   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.6327    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953    0.5427    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    1.8357    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    1.8669   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.7091    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -3.2839   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -2.3429   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    2.1223   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    2.5624   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580   -1.5493    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    3.0521   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.4679    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    2.6905    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    2.8568   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.6117    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11522276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 0.1
11 0.03
12 0.11
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.08
19 -0.15
2 -0.36
20 -0.14
21 0.54
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.6
6 0.1
7 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 10 11 15 16 18 19 rings
6 2 6 7 8 9 13 rings
6 5 6 7 10 11 12 rings
6 8 13 14 17 20 21 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
00AFD0E400000001

> <PUBCHEM_MMFF94_ENERGY>
73.4297

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262232331036517200
10411042 1 17258216264229200471
10493431 412 18410292518764681575
10616163 171 18339080500713876487
10967382 1 18410855434363632820
1100329 8 18267024032089339825
12107183 9 17617658761178344473
12236239 1 17917992750697240005
12251169 10 18408039615271040852
12390115 104 18129114341891377689
12403259 415 18116434743871964677
12403814 3 17894906330655166197
12592029 89 18408323255096054354
12644460 14 18187645752463316482
12788726 201 17489031448584108193
12838862 33 18338779182988420617
13140716 1 18122351443500239377
13583140 156 16878208819034398365
138480 1 17618222806317238247
14341114 176 18335708216957190720
14787075 74 18343578543381065963
14790565 3 18411426085215242417
15042514 8 18265057019225927995
15196674 1 18410292467230368267
15536298 74 18341614763414984494
1813 80 16660648423339820404
200 152 18130784551619580225
20510252 161 18272090435910074345
21033648 29 18337093606215301513
21236236 1 18270398420796147559
21267235 1 18410019805595302674
21421861 104 17823123537568264162
21652331 79 18408885122628149733
23227448 37 18412544344496104391
23402539 116 18342733053014221317
23557571 272 18128825311776880590
23558518 356 17828765380500680248
23559900 14 18200591518628702064
25147074 1 18338498811960820814
335352 9 18410856547514796710
34934 24 18408881845351896562
350125 39 18410575123323104816
3545911 37 18411983563685783496
4214541 1 18410574011053370572
474 4 17894635885107070044
474229 33 18411419518853168959
5104073 3 18336265639292977627
59755656 215 18342184336867301158
633830 44 17986110704320615533
69090 78 18410290307231148483
7364860 26 18269558252094138470
9709674 26 18412831278286895647

> <PUBCHEM_SHAPE_MULTIPOLES>
411.45
10.52
2.66
0.63
1.13
1.3
0.01
-4.76
-0.86
-0.7
0.15
0
0.04
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.035

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$