6763007
  -OEChem-04252404223D

 25 25  0     1  0  0  0  0  0999 V2000
    3.8055   -1.1056    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -0.7064   -0.1126 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6581    0.2445    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.0883   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.3297    0.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.8400   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.2823   -0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.1901   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    0.5081    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.1617   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.1790    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    0.3690    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.0843    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    2.2429   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.0460   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    0.7163   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.7358   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.3393   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.8479   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.7211    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.2074    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.4442    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    3.2873   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -3.1224   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -2.1276   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  3  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6763007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
63
55
57
72
70
32
44
41
61
64
81
17
25
56
37
43
12
54
51
13
23
34
82
52
50
33
67
42
16
80
22
36
45
66
14
31
21
47
78
20
59
65
49
27
40
73
77
29
8
71
19
76
48
79
6
24
26
62
38
10
46
74
60
28
53
7
30
5
15
4
39
68
18
75
2
58
11
35
9
69
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.27
11 0.45
12 0.27
13 0.63
14 0.6
15 0.36
16 0.36
2 -0.27
23 0.06
24 0.37
25 0.37
3 -0.31
4 -0.63
5 -0.5
6 -0.66
7 -0.66
8 -0.8
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 donor
1 7 acceptor
1 8 donor
3 5 6 9 cation
3 6 7 14 cation
5 6 7 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
006731FF00000003

> <PUBCHEM_MMFF94_ENERGY>
34.8151

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18413108355343241065
10922523 26 18334571309397581613
11471102 20 18334855039010413957
12346645 6 18410014376967643684
12932764 1 17702950386690360353
14144814 61 18342460365545866225
14251717 144 18410285939001722582
14252887 29 18340208488370412154
15279307 12 18200031892541988207
15442244 35 18339366253704802393
17041 49 18343025488600057441
19422 9 18341614867027066375
20339313 130 18335707126077845025
20645477 70 18334568058112658623
20871998 22 18268151950983953654
2255824 54 18337394953946895540
22802520 49 17823119173290842549
23598291 2 18272932764758652279
2748010 2 17908418052897321414
6049 1 17240477027035520765
7364860 26 18340204193403083432
9939556 21 18271524303443570967

> <PUBCHEM_SHAPE_MULTIPOLES>
247.38
6.86
1.96
0.94
5.51
0.3
0.09
-1.39
-1.62
-1.75
0.33
0.8
-0.15
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.914

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$