54702896
  -OEChem-05092413163D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.5919   -1.9455   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    2.8058    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.2373   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.5492    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -0.0113    0.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.2617    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.8847   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.4708   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.7457   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7091   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.1125    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -2.1526   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    2.7386    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.6148   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -1.1509    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -2.2841   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421   -0.0107    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -1.1969    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032   -1.1174   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.9691    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.0636   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    3.6551    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    2.7054    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    2.7821   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -1.2460    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -3.2701   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4953    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -0.0729    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.9316    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.7664   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -2.1812    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.0175   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -0.1619   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54702896

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.3
14 0.62
15 -0.15
16 -0.15
17 0.44
18 -0.29
19 -0.3
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.37
3 -0.57
30 0.45
31 0.15
32 0.15
33 0.15
4 -0.48
5 -0.73
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342B33000000001

> <PUBCHEM_MMFF94_ENERGY>
49.9723

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041007232156451234
10967382 1 18410856603148716160
11471102 20 18410012173454118504
11680986 33 18263934413025998331
11796584 16 16515681130642495051
11806522 49 18409450271457003595
12032990 46 18338239250117718246
12236239 1 17703790336470285111
12403259 226 18335977567410270220
12553582 1 18341325618127862710
12596602 18 17203610401729112147
13140716 1 18267861873361627848
13533116 47 18272089465653393955
13544653 18 18261399914296412851
13862211 1 18410291385384452066
14251717 144 18411138073714505987
14787075 74 18187654608659727434
14790565 3 17471301020253742565
15196674 1 18410293562721348328
15848700 24 18408041809877996762
15848702 151 18271531922731703007
16945 1 18412258420392165156
17357779 13 18114169840133820717
18222031 100 18343016675116240723
200 152 18272646853587184919
20028762 73 18131347540302457447
20261772 1 18202842153841598943
20645477 70 18334288816492249617
21267235 1 18411707556413742622
221490 88 18335707208030662563
22182313 1 18188753029091770333
2334 1 18051126192813008844
23402539 116 18341046315972197375
23559900 14 17676212402348291899
2748010 2 18052249593048885356
2871803 45 18113896048637668571
3286 77 18409731763819350893
33824 294 18337672034918711921
5104073 3 18268423530445380610
58807428 26 18124858300321617344
7364860 26 18340207487816923304
9709674 26 18189057654506377443

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
9.03
2.72
0.77
9.2
1.02
-0.02
-4.62
-0.18
-2.13
0.11
0.6
0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.279

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$