53383144
  -OEChem-05052405183D

 63 68  0     1  0  0  0  0  0999 V2000
    1.6029    0.3639    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.5765    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148   -0.5251    1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.5048   -0.6433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.5356   -0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    0.4550   -0.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    4.3261    0.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.5416   -0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0972    1.8732   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -1.5770   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    2.4929   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -0.4617    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.0774    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.5769   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -1.5575    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.4790    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    3.7358   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.6734   -2.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    1.9055   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -3.6566   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.5272    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.6949    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.7526   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    4.3510   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -3.7455   -3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    2.5429   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.2064   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    3.7671   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.4425    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -2.5831    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.6518   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -0.4847    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -0.4136    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -2.5544    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -1.4696    3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    0.4062   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -0.7304    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -0.2849    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1648   -1.2370    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    0.7278   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0777    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.9461   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.9789   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.9791   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -4.4367   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    4.2163    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -2.8185   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    5.3108   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -4.5865   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    2.0917   -3.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    4.2727   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.3848    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -3.4328    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    1.1912   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.8561    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    0.4306    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -3.3762    3.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -1.4473    3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693    0.7554   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -1.2718    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553   -2.2504    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.6773    3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2391   -1.3386    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 44  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 19 26  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 52  1  0  0  0  0
 30 34  2  0  0  0  0
 30 53  1  0  0  0  0
 31 36  1  0  0  0  0
 31 54  1  0  0  0  0
 32 37  2  0  0  0  0
 32 55  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383144

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
20
7
23
6
10
14
8
4
17
5
13
21
19
18
11
2
15
16
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.57
10 0.12
12 0.63
13 0.57
14 0.18
15 0.36
16 -0.15
17 0.31
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.12
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 0.28
4 -0.48
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.63
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
7 -0.62
8 0.5
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
6 10 14 18 20 23 25 rings
6 11 17 19 24 26 28 rings
6 21 29 30 33 34 35 rings
6 27 31 32 36 37 38 rings
6 4 5 10 12 14 15 rings
6 7 9 11 16 17 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
7

> <PUBCHEM_CONFORMER_ID>
032E8FE800000001

> <PUBCHEM_MMFF94_ENERGY>
156.5073

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 17897190068220783019
10305334 12 17196824379899756424
11297750 10 17554334609533258678
11445158 3 18336248124427231989
12058002 1 18127715775742954699
12422481 6 18127676159164978018
131258 43 18120113697263405870
13636023 51 17749676302345142989
13782708 43 17530965783318239099
140371 6 18270410386416323783
14840074 17 18272072899695507666
14863182 85 17988649566383584615
14955137 171 18413108368602539908
15324884 4 17767963138787629007
15815584 197 18123739868756481383
17980427 23 18200295719477175439
18365409 1 16987127609524938575
18393751 57 18198318763906976610
19315092 285 16733264518046153258
19319366 153 18044662142268065628
1979834 28 18060140903607140231
20505436 4 18049451627961640228
20600515 1 17826227389657268108
20771845 140 17989211460007016327
21344244 78 18202005408956389065
2260408 40 17773891813497017451
244849 19 17023999675620948519
25019877 29 17417511563446164878
255183 313 17701227336116788354
3380486 145 17983263007358078852
3380486 77 17968665895472705874
469060 322 17981568694742993590
484985 159 15799018129409720002
50009960 94 18188764072360524227
7399639 24 17771327696224975102

> <PUBCHEM_SHAPE_MULTIPOLES>
765.07
14.2
5.38
3.45
32.72
4.36
0.81
-6.15
-15.28
-7.31
2.94
-3.26
-3.71
-2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1721.179

> <PUBCHEM_SHAPE_VOLUME>
397.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$