49768507
  -OEChem-05092405593D

 32 34  0     0  0  0  0  0  0999 V2000
   -7.3437    0.8366   -0.0034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.4516    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.6659    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.4736    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -0.1263   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -0.2429    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -0.5882    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    0.4628    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.1602    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.7544    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5612    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.8311    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.2489   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.0969    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    0.0716   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.3654   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -1.0267   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -0.9151   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.4307   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    0.4247   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.6622    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -2.7732    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.5746    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -1.7113    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -2.3008   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.9073    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    2.2293   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -2.0398   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271   -1.7094   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    2.4789   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.6695   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739   -1.0641   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49768507

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
21
12
10
22
7
9
17
8
3
19
11
6
16
5
4
15
20
2
18
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 0.18
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.58
30 0.15
31 0.4
32 0.4
4 -0.57
5 -0.9
6 0.05
7 0.09
8 0.1
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02F7683B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.4851

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17530964687526480736
10411042 1 17906172103726729735
11315181 36 17989209261410944473
12091667 2 18413389852148313227
12107183 9 17688869739815590928
12166972 35 18409451418198064536
12236239 1 18260266369083961298
12403259 415 18410000040193139029
12916748 109 18411704270267544673
13167372 99 18341051822041214736
13533116 47 13758087255709054036
13785724 45 17762053242841938970
13968360 50 16343707599178526406
14251764 18 18334292071903549138
14251764 46 15339119039775376902
14933364 13 18409450288621061509
15183329 4 18341897376753227016
15196674 1 18410856572524697952
15716309 27 11458424643877655657
15778101 99 18341334414558572889
17844677 252 18410581711819144456
19489759 90 17894630361942456321
20281389 69 18260264148570519316
20645477 70 18271529715398243918
21150785 3 15554443011665667597
21267235 1 18409454703836833882
21279426 13 18267868268172253748
220451 1 16443060616768482098
22224240 67 14345797166583152745
23402539 116 18201433705489963117
23536379 177 18411136930931257170
23559900 14 18272364317041623440
29717793 49 17703798016077636428
300161 21 17917706933455884622
3004659 81 18408886235736563112
335352 9 18410856572561712596
34797466 226 17703798028266329557
3545911 37 18410293605401956961
38695281 34 18130788944997286343
4073 2 17968382354944098626
4214541 1 18410855477344986720
42788 4 18410855473018344934
4325135 7 18272930531797709839
4340502 62 16515685528609845698
5104073 3 18408603681831576930
542803 24 18410291423574407862
54446538 1 18410011035230178528
59755656 215 18410295774413553054
59755656 520 17967527999838802315
8209 1 18410855455833201004
9996256 80 18341893026231164743

> <PUBCHEM_SHAPE_MULTIPOLES>
392.65
18.65
1.57
0.6
1.53
0.05
0
-4.36
0.03
-0.17
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.012

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$