9586767
  -OEChem-04252409403D

 40 41  0     0  0  0  0  0  0999 V2000
   -3.8097    1.9834   -0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.8990   -0.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.0859    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.6645    1.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.8861   -0.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.7353   -1.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.1255   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -1.9827    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.2073   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    0.6830   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.4252    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -0.0924    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.4073    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.7945   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.6264    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -0.8766   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.1043    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -0.1327    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    1.4625    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.7306   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    2.9572    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.6837   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -2.0187    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.3348    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.7271   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -3.5345    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -3.7559    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -4.0436   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   -0.1448    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    2.1978    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.0062    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    0.8329    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.2564   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -1.1169   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -2.4816   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.9434    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.7795    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    3.9439    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.8139   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    2.3808   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9586767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
28
19
55
45
14
60
42
47
18
5
67
21
52
20
63
41
65
54
34
64
80
46
1
70
79
15
25
12
39
75
16
36
69
43
7
40
29
3
71
77
44
17
23
9
58
62
24
49
66
11
26
76
31
6
8
35
68
33
48
73
78
72
30
32
74
61
27
37
38
4
13
50
51
59
56
57
10
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.14
14 0.55
15 0.17
16 0.17
17 0.8
18 -0.15
19 0.14
2 -0.55
20 0.14
21 0.28
22 0.15
23 0.15
24 0.15
25 0.4
29 0.15
3 -0.63
39 0.4
4 -0.62
40 0.4
5 -0.62
6 -0.85
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0092484F00000002

> <PUBCHEM_MMFF94_ENERGY>
80.1975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338218398505060682
10369192 42 18127401483850088340
11045977 3 18272368642295151732
11370993 144 17989214728371542739
11405975 8 18341609274852897306
11545043 162 18342181033536342074
12236239 1 16443061682437238254
12507560 40 18202562877914192508
12553582 1 17749106707718709495
12616971 3 16008746888441546450
13140716 1 18117847826967533763
13544592 145 18341899537317235046
13583140 156 17632289137806716456
13675066 3 18272931635071541636
14178342 30 18260822700514073595
14341114 176 18343025505489789409
14573314 32 18271808986544703860
15042514 8 18262530316104968187
15537594 2 17385730161989995379
15880784 105 17418092152434826391
17349148 13 15864341425085529936
17804303 29 18335989739695486823
17844677 252 18410862066152184832
1813 80 17240764007843793996
20281475 54 17967247581397055358
20645477 70 17275386474078302606
21033648 29 17846204545149860889
21065198 57 18342737407958084738
21065199 12 18272930548444757306
21065201 7 18335419054263567234
22122407 14 16486982833812531859
23366157 5 17097499953337201508
23557571 272 18410293622988138008
23559900 14 18411703145597887246
2838139 119 16199314175428483049
312423 11 17750254641097866229
4214541 1 18409168787995859989
5104073 3 18342172233253757490
5924683 9 18058160803778249015
602551 16 18260829306527202634
90127 26 17988923349295348640
9709674 26 18342174496511806119

> <PUBCHEM_SHAPE_MULTIPOLES>
401.4
11.89
2.73
1.39
6.02
0.44
-0.2
0.99
-2.2
-3.25
-0.44
1.84
-0.25
2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.235

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$