2058743
  -OEChem-04192420413D

 42 43  0     0  0  0  0  0  0999 V2000
   -2.6233   -2.2412    1.7076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.8937   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    2.9554    0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.4676    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.0403   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    2.1751    0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1093   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -1.0596    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.0351    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.9270   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -2.4391    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -1.1958    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    0.0465   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.1139    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.2124   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.3211    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -0.6791   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.6609   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.3336    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.0597   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -1.2851    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    0.1079   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.5645    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949    0.8801   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.4692   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -0.6582    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.9435    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.4381    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.9241   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    0.5272   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -2.4249    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.8166   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -3.1645    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   -1.6195   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -0.2178   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -1.8454    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.9475    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.5114   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.5889   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -1.8031    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    0.6691   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9456   -0.5266    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2058743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.3
13 0.62
14 0.69
15 0.03
16 0.62
17 -0.18
18 0.03
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 11 12 hydrophobe
6 18 19 20 21 22 23 rings
6 5 6 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001F69F700000001

> <PUBCHEM_MMFF94_ENERGY>
55.0927

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11743833673329553366
11315181 36 18335424569054069300
11796584 16 17822006519142294194
12516196 113 18412541007749561898
12596602 18 15052013451071252998
12633257 1 17845941830595372439
12760667 363 18412824672595051946
13140716 1 17773032179475786575
13288520 33 17749108894104924679
13533116 47 18410291432887054960
13782708 43 18189902088163964091
13862211 1 18202560691733485390
14251751 18 17895481417901738290
14739800 52 13398361113859311862
14840074 17 17846772988699114102
15183329 4 16732976509869998394
1813 80 18188502281043786004
18222031 100 17917998286963046828
19784866 240 18113341894919415126
20832881 197 18410011048162248296
21033650 10 16226320422236018461
21267235 1 18342742897543467774
21315764 119 17458339706623055007
21756936 100 11455594475494435388
22182313 1 17416702257851831996
23198884 109 14634869725739306526
23402539 116 17988918981371345631
23536379 177 17385442124345441476
23557571 272 11671796978745133243
23559900 14 18114742758168707037
26918003 58 18408042926738506831
2838139 119 10807929341481074842
3004659 81 17821727239489697554
4072396 5 17917994979257681516
4325135 7 10375865277936217577
465052 167 18413111688480585806
5104073 3 17630893905233871051
5265222 85 17531540887607400334
559249 180 18338233760954380597
5718773 13 18267020742761972279
633830 44 14057008277305577190

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
15.22
2.37
1.25
15.51
0.37
-0.03
-9.63
-0.07
1.31
1.25
-0.85
-0.08
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.007

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$