63722514
  -OEChem-04252416443D

 34 35  0     0  0  0  0  0  0999 V2000
    0.0269   -2.4437   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.6826    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.2354    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.6069   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.7727    0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    2.6410   -1.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -0.4003    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.7019    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.2578   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.7369   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.2305   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.6914    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -1.1191   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.6341   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.8391   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.5131    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.0703   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -1.8802    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.7779    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    2.0639    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    0.7255   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -2.5981    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.7996   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -2.7085   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    1.8874   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.3165   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.3637    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.1527   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -2.8848    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -0.9250    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.1914    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -0.2023    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.1464   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    3.5839   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63722514

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.4
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.41
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.37
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.36
32 0.36
33 0.37
34 0.37
4 -0.62
5 -0.99
6 -0.8
7 0.12
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
6 4 9 10 13 14 17 rings
6 7 8 12 16 18 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>
03CC541200000001

> <PUBCHEM_MMFF94_ENERGY>
62.6899

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338508768586082888
10498660 4 18334574590594424645
10670039 82 18261692410766049388
11595378 159 18041261219611330544
12107183 9 17686615749832478186
12236239 1 17749105617097449746
12403259 415 18202558506049039680
12507557 5 18186518817121331965
12596602 18 17023183881185599376
12916748 109 18411426115664550694
13402501 40 18271241724423278408
13403585 85 18340481266196409032
14341114 176 18409456859884088206
15196674 1 18410857612170560212
15442244 35 18193276282631781842
15961568 22 18260838132986099284
17492 89 18338237059532319523
17802600 8 18411136952290230765
200 152 18413105078742201439
20510252 161 18412266116799473547
20645477 56 18131348657029999910
20645477 70 17203060590966937742
21267235 1 18337965557273809222
21315764 268 18337663213842564432
21623110 236 18339371863132784985
21652331 79 18409731763740054143
221357 26 18201441371911705628
2297311 6 18270695232794766447
23402539 116 18339074998955592663
23557571 272 18343311361475287421
23559900 14 18340480157783844089
245318 6 16882466308931838004
2916195 48 18130499834169245904
350125 39 18410858788897101968
351380 180 18408604781475098618
3545911 37 18410858767316413214
4028521 119 18260263015305230159
4214541 1 18410013191334916014
474 4 17676777568979416412
5104073 3 18337394829224143538
58051976 378 18413673512788728134
77779 3 18411141311745469726
9709674 26 18411428280080752303
9981440 41 18260550013278243803

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
11.92
2.51
0.75
10.42
0.79
0
1.4
1.11
-2.04
-0.07
0.07
0.3
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.699

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$