41827
  -OEChem-04162408153D

 57 57  0     0  0  0  0  0  0999 V2000
    7.5036    1.5909   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -0.4284    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631    1.6779   -0.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.1828    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.4008   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    0.4878    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.0386   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.9337   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.7092   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.6566    2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.1089   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.7341    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -0.1827   -2.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.5107   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -1.1706   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.7954   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -2.6703   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.4019   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -0.8313   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -0.2976    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    0.0307    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.7139    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -1.7520   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001    1.7751   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    0.5704    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847    0.5368    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348    1.0626   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -1.5058    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -1.0201    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    0.1576    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -2.1845   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    1.1000    3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    1.5030    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -0.1859    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.3734   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -1.2480   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.1567   -3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.5723   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497    1.4567   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.0574    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.2911   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.6753    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -3.1501    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -3.1043   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -2.9579   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.8914   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.0904    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    1.7396    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6158    2.6674    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5384    1.9229   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.9253   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -2.2136   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -2.2958    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3115    2.4572   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0677    0.6746    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8318    0.3952    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522   -0.3675   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  3  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  3  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  3  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  3  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41827

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
35
48
41
15
30
9
40
4
42
47
43
19
18
14
52
7
1
29
32
46
50
3
44
21
16
17
13
53
31
6
27
26
5
8
20
22
37
28
10
38
45
33
39
12
25
34
11
49
36
23
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.18
12 0.14
13 0.14
14 -0.15
15 -0.14
16 0.28
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.14
23 0.14
24 0.3
25 0.62
27 0.15
3 -0.73
31 0.15
38 0.15
4 -0.14
42 0.15
46 0.15
47 0.15
48 0.15
5 0.03
54 0.37
6 -0.14
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 23 hydrophobe
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000A36300000002

> <PUBCHEM_MMFF94_ENERGY>
90.0909

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259703389846458379
10162869 55 16733263564225881019
10693767 8 13613425615087621548
11135609 127 15051436263849339690
11315181 36 17918278654565928987
11386260 185 15051725408798864632
11409948 35 18340772521684701606
11409948 41 14548475583478389596
11456790 92 15936416632948415005
11638347 137 14996001030227568033
125118 31 18187365381615252693
12592606 108 10807937059394393381
12730499 353 16845579751225013286
13383668 1 14835860431378735876
13533116 47 15647051543136388194
13553643 46 16588022391161554629
13668630 136 10592046847162861221
13685833 64 11314312741520346335
14216079 64 11241965975623626689
14251757 52 18408041818531488273
14251764 18 17821447976236508519
14294032 229 18336819866416201759
14344974 52 17203321260288310673
150020 25 17132117961294981663
15183329 4 18411142424743535649
15461852 350 17775560975643863167
15510794 2 17917716811965536167
155225 1 18411982468237300277
1577012 14 18335134302327387103
15840311 113 17894634786339494724
16989713 51 17630319964776359119
1754911 235 16774075164407182713
1818759 1 10735875089259947565
18335252 114 15985101934004845104
20105231 36 11599715204648192349
20554085 129 18412821382745582043
20721686 124 17489592247550445774
20771845 65 11025801998489089262
21150785 3 15123789578922292925
21267235 1 9151172048088613255
21360442 67 16559031584418111727
221357 26 15769780148105319082
22224240 67 18186801379410732987
23523766 6 17556027883806235702
23576562 1 16557887057913455353
246663 6 9295287249091367509
249057 3 15051729815730714852
3178227 256 14851604384539415496
34797466 226 16702023058804247853
4073 2 18333455340014959243
4340502 62 16081088182017500194
504579 68 13973964311733226961
5758199 1 18342459227807132059
59521099 67 12535340208524347186
59682541 52 15698004024538143926
636775 72 18336544899470803005
6438161 24 10231753388089387386
68570916 9 15720256018476642155

> <PUBCHEM_SHAPE_MULTIPOLES>
518.35
31.83
1.63
1.6
54.15
0.51
-0.07
-18.74
-4.47
0.49
0.1
-3.38
-0.07
2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.359

> <PUBCHEM_SHAPE_VOLUME>
302.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$