2804802
  -OEChem-09192601003D

 35 37  0     0  0  0  0  0  0999 V2000
    2.4376   -0.4583    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.0006    1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -4.0937   -1.0114 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.5182   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -2.9751   -0.4938 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7446    2.9017    0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    0.4848   -0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.1212    2.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.9477    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.2014    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.7057    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.1981   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.9560    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -2.7023   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.7365    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.3387    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.9499   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    0.8431   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.0836    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.7128    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.1732    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    2.1609   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.1753   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    3.0954   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    0.9789   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -2.3699    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -3.6727   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.2009   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    1.0074   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    1.5779    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.2217    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.3656   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.5792   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    4.0552   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    1.2234   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
2804802

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
59
29
39
45
19
12
56
64
30
40
28
63
35
27
38
26
16
18
52
37
3
48
32
34
22
58
23
55
25
33
13
6
61
21
46
51
17
62
2
4
53
54
31
7
15
57
5
60
20
24
49
50
8
47
11
10
43
9
42
14
41
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.17
10 0.07
11 0.08
12 0.13
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.48
2 -0.17
20 0.16
21 0.16
22 -0.15
23 -0.15
24 0.16
25 0.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.52
5 0.91
6 -0.62
7 -0.62
8 -0.56
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 6 15 17 20 22 24 rings
6 7 16 18 21 23 25 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002ACC4200000001

> <PUBCHEM_MMFF94_ENERGY>
97.3789

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18194702564103647705
10871710 139 16960436049262689540
10930396 42 17973137575932736410
11370993 70 18335980977493074964
11796584 16 13182750229848400741
12422481 6 17970037068546738080
12633257 1 14057838468899284452
12730499 353 18340493348071203651
12788726 201 16773525382580508873
13149001 5 17557989729612103304
13911987 19 18196946671272677401
14068700 675 17915456095883776394
14468879 13 17896330271058885441
14508225 48 17836652924821432078
15475509 35 11743834811733666869
17134986 127 18337118968144052606
17980427 23 18122591038351184194
1813 80 17698734601032290990
19784866 34 18272096053352751289
20715895 44 18042952208608433373
21304303 282 17696447943796423918
21475661 188 16950269720266177773
21756936 100 16591416776439779428
22149856 69 18343311388295287091
23114952 82 18335709295231443263
23227448 37 17969223515667144365
23559900 14 18411983529178709722
46194498 28 18262515884576458447
5281201 14 18262518062114223661
57527585 21 15694087757388909928
6287921 2 18334581200854931645
7471813 234 17915735375536034810

> <PUBCHEM_SHAPE_MULTIPOLES>
471.09
8.7
3.81
1.62
10.12
2.74
0.06
-6.24
-2.6
-4.72
-1.51
0.1
-0.87
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.365

> <PUBCHEM_SHAPE_VOLUME>
247.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$