51198494
  -OEChem-04242405213D

 42 43  0     0  0  0  0  0  0999 V2000
    4.4328   -1.1762   -0.4673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.9024   -1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.9094    0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -2.5054   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -1.9267   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.2433    0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.0290    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    0.5771    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.8044    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.3397    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    1.1983    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.1150    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    2.8057    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.0051    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.9440    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7717   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.0816   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -2.0033    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.1562   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367   -2.0779    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -1.1544    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    2.2489   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    3.1860   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -1.2953   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    1.4632    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.0673    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.9512    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    3.6961    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    2.3813    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    3.1398    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    0.2539   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -1.4626   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -0.8855   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.7282    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.5416   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -2.8554    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204   -1.2153    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.4305    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    2.4479   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    4.2302   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    3.0123   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    3.0100   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51198494

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
28
49
42
10
40
31
30
18
2
17
21
36
39
46
9
26
41
11
3
47
24
29
5
51
43
19
16
20
8
48
14
25
38
4
23
33
15
37
7
6
50
35
12
44
34
27
32
22
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.2
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.09
15 0.54
16 0.11
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
24 0.15
25 0.15
26 0.15
27 0.37
3 -0.65
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
5 -0.57
6 -0.55
7 -0.01
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030D3A1E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.1413

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186798106461056923
10369192 42 17979630462276863228
11370993 144 18343868844473554185
11578080 2 15145144469988047807
12236239 1 15068615011709524203
12403259 226 18411414055385684667
12422481 6 16055775147807571093
12553582 1 17988650675192099830
12596602 18 15575007203235874527
12623949 98 17840324533359516711
13134695 92 17489862778190693816
13402501 40 18411978053363925717
14251757 17 18339636755118751440
14866123 147 17696202404420714706
15081414 286 18059015102790618056
15961568 22 17751076027840020220
17349148 13 16774085080531802639
17844677 252 18409736178845271057
20645477 70 17989490744882676406
20693207 138 18410854360627564412
21033650 10 17679323892065255974
221357 26 18413100654614598213
221490 88 18412823590696265000
22182313 1 18341878706594039160
2297311 6 18113343033180940679
23175994 123 18202569483837508089
23557571 272 18113892810116321765
23559900 14 18260824934160558085
2838139 119 16773804646113519865
3004659 81 18187368680387915442
3298306 158 18411134693233093455
350125 39 18409451341426047801
46194498 28 18262238932116323468
5281201 14 18411417336551139084
5283173 99 18335694989218080848
59755656 215 18334289830426609799
6049 1 18410004472672988241
621550 5 18337400438799811985
8863177 126 18193568980226668851
9709674 26 18195525028555038227

> <PUBCHEM_SHAPE_MULTIPOLES>
448.72
11.25
3.11
1.47
2.21
1.77
-0.5
-5.99
-1.62
-0.85
-0.07
0.41
0.8
3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.173

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$