161166
  -OEChem-06042102393D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.5061   -0.8916   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.5912    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -0.3021    1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.7305   -0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.2502   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.1664   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.6370   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662    0.0812   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.1834   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.9579   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.4478   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.4368    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.8297    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.5759    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    0.4372    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.5697    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.9687   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.2334   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    2.3501   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.1050    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.3792   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -1.7087    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    2.5622    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    0.5371    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -3.0633   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -2.3746   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -2.2796    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161166

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.1
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 -0.15
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.5
3 -0.57
4 -0.99
5 -0.9
6 0.06
7 0.33
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 12 anion
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0002758E00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13758077342571041883
10608611 8 18336540538680506269
10980938 120 18342457058436840004
11471102 22 18334860532484471760
11615757 297 17989488549669136952
12251169 10 18411141307745752077
12382932 28 18412825772133027571
12500047 106 17895467008491850973
12696612 119 18408040732189579772
12932764 1 18339095833968182157
13296908 3 18334577931936244012
13693222 15 18335423512354990539
13705890 14 9007055773275125132
13764800 53 16200159840981566319
14144814 61 18272929436101098500
14289901 80 18261956344310234968
15219456 202 18408324362970717441
15309172 13 17846780706322282239
15375358 24 18260822666338873469
15653759 3 18186802461072351120
15775835 57 18060696208286432220
16945 1 18341334405282628300
17834072 14 18188204416350807079
17844478 74 18259982669636217740
18175812 5 18333730199939433596
18186145 218 17846506954161045064
19049666 15 17899972729548177013
200 152 18200299022670451367
20201158 50 18334574594746629147
20279233 1 18334575715896623661
20361792 2 14418137330888044727
20645477 70 18200304408079522742
21730867 7 18410575080784849560
22169311 14 18187644661156637304
2748010 2 17766546964090877692
3248919 1 17458349662446670805
568465 68 18409453613205168144
69090 78 18335415721875211245
81228 2 17386850508826339085
8809292 202 18041843900433317920
9882013 296 18201161069461183635

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
6.63
1.82
1.02
0.85
0.23
0.16
-0.69
1.78
-0.12
-0.1
0.51
0.15
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.21

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
