670792
  -OEChem-04232411483D

 40 41  0     0  0  0  0  0  0999 V2000
   -6.6317    1.9670    0.4159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -2.0630   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.7563   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575   -1.7131    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.5663    0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.1501    0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    0.3871    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.0319    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.3396   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.7443    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.1606   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.9234    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.2415   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.6847   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -1.1162    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    1.9594   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.5255    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    1.1948    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -1.5206    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.7905    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.5672    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488   -0.2044   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -2.5520   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    2.2219   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.4829    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.9379   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.8011    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.9892    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    2.6584    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    2.2257   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.0357    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    2.2560   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -2.5766    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146   -0.8968    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    0.2446    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.4628   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026   -1.1282   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -3.1190   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -3.2201   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.7325   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
670792

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
20
23
8
15
3
24
26
7
13
28
32
19
27
33
9
29
25
2
18
30
17
22
1
14
31
10
21
6
12
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 0.54
15 0.08
16 0.3
17 0.57
18 -0.15
19 -0.15
2 -0.36
20 0.18
21 -0.15
22 0.06
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.48
6 -0.55
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 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>
000A3C4800000004

> <PUBCHEM_MMFF94_ENERGY>
98.8044

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18260833695888606170
10366900 7 16056883532959178003
10411042 1 17979635960293729903
11315181 36 17989210360532279665
11524674 6 17275102833963626831
11796584 16 17917996096661848070
12107183 9 17759517764215524457
12166972 35 17967255308450104732
12236239 1 18408886252040842937
12788726 201 17489028141601396801
13167823 11 18409444804396191498
13288520 33 18408604773048603373
14341114 176 18409169917651542416
14933364 13 18410014342824326032
15183329 4 18410572877287538554
15196674 1 18408040736136140322
15537594 2 17894909607425153666
15788980 27 18131348626738193678
16110190 28 18408042931133707437
17844677 252 18412269445478645296
1813 80 17022903445406221838
18681886 176 18411132580482872856
19141452 34 18412824706933841039
19489759 90 16988847168311164521
200 152 18411699906564915441
20681677 155 18410853287059580019
21130935 74 18411418418951671242
21267235 1 18260835929393075371
220451 1 17458061560456774474
23035841 295 18334575733271652290
23402539 116 18201996638474726117
23522609 53 17970375687778972820
23536379 177 18412263934876829480
23559900 14 18271800246054317129
3004659 81 18408042910291607162
335352 9 18409729556385606525
34797466 226 17703239528432088524
350125 39 18407759218415855244
3545911 37 18408885122422278552
4073 2 17968945309276655954
4214541 1 18410011044215420777
4325135 7 18260269655519829196
4463277 17 18335139795315927328
5104073 3 18334571377800430888
542803 24 16877943849516785924
559249 180 18411417310986940111
59755656 215 18271530810398548686
59755656 520 18201431463923320687
7226269 152 17918277528688691137

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
17.49
2.15
0.81
9.37
0.43
0.1
-2.7
-1.73
-1.49
0.42
-0.17
0.18
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.201

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$