5309890
  -OEChem-05072405413D

 35 37  0     1  0  0  0  0  0999 V2000
    1.4505   -2.0136   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.2318   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.4523   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -0.1207   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.2805    0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9051   -0.6542    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    0.7310    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    1.0860   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.2037   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -1.2559    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.5656    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.7891   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.2803    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -0.4352    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    0.9646    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.7062   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.3634    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -0.3702   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    0.7765   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361    0.5791    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.9145    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -2.3353    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    2.6445    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.6183   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.0662    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -0.8834    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    1.5829    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3216   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.4801   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -2.2029    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    1.5761    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    1.0741   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    1.5011    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117   -0.2129    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.2676    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
6
8
1
4
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.36
30 0.15
4 -0.48
5 0.72
6 -0.14
7 0.09
8 0.54
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
005105C200000002

> <PUBCHEM_MMFF94_ENERGY>
70.829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979919307564971358
10688039 33 17967813816969583069
10906281 52 18337690662197155721
11089746 13 17060331929422962249
11471102 20 18412261752991205836
11578080 2 13913763907003393452
12107183 9 17621323437723037707
12236239 1 17346876758333036607
12403259 415 18113609075759954005
12916748 109 16443062785637256372
13167372 99 18272374114336954705
13402501 40 18334292054977037061
13533116 47 17917429778963436474
14341114 176 18333734615044539781
15048467 5 18131351895609278241
15196674 1 18336546113526652059
15375358 24 18409731763618994603
19141452 34 18336264630440184695
200 152 18060134358234879383
20645477 70 18341894057012837894
21033648 29 17677312988235279325
21267235 1 18336549322510761386
21279426 13 18118398450048148661
23402539 116 18410567410063053351
23402655 69 18272366482037261359
23536379 177 18131350800334530411
23557571 272 17531526486196532852
23559900 14 18335980956360941368
26918003 58 18410855473150337459
29717793 49 17346323682762655924
3004659 81 18040997307235960250
335352 9 18409167714285736718
34934 24 18410288142409674634
350125 39 18335421257661333589
351380 180 18408038528560029339
3545911 37 18334858315933245700
4072396 5 18341041957002307346
4073 2 18041284369110828075
4214541 1 18334855017556747845
42630746 31 18060140916623787934
4340502 62 16443345364367795715
5104073 3 18335418023281330955
542803 24 18059855065038167185
59755656 215 18337395946158518798
8272917 22 18130793321589514095

> <PUBCHEM_SHAPE_MULTIPOLES>
389
13.27
1.73
0.76
12.58
0.05
0.06
2.37
-2.12
-1.01
0.07
0.16
-0.11
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.624

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$