146153057
  -OEChem-06142410173D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.0183   -0.0177    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -2.5807   -0.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.6881   -1.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8322    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.3799   -0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    2.5794    0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    2.7330   -1.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    3.4029   -0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -1.2919   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -1.1482   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -0.4431    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.9726    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.9812   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.8510    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -0.8555    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.2431    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    0.1999   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.9418    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    1.8099    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9972    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -2.0403    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    1.3729   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -1.0151   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    1.4831   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    2.4901    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.0931   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.4487   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.8906    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.4240    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -1.6823    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -3.0373    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.9631   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    1.4418   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -2.4760   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -2.8599    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -2.9378    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    2.0889   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    1.0884   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    1.8798   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079   -0.1596    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288   -1.9135    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399   -1.0557   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.6636   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    3.0934    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  3  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153057

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.09
11 0.09
12 0.3
13 0.2
14 0.54
15 0.09
16 -0.02
17 -0.14
18 -0.14
19 -0.2
2 -0.21
20 -0.15
21 -0.15
22 0.14
23 0.14
24 0.04
25 -0.18
3 -0.21
34 0.37
35 0.15
36 0.15
4 -0.73
43 0.15
44 0.18
5 0.59
6 -0.42
7 -0.34
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 25 hydrophobe
1 4 donor
3 5 7 24 cation
5 5 6 7 8 24 rings
6 15 16 17 18 20 21 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>
08B61E6100000001

> <PUBCHEM_MMFF94_ENERGY>
66.3654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18262503811887691066
10498660 4 18187926123243054447
10670039 82 18115609096965865924
11112241 14 17630024182535344408
12166972 35 17168159930741564743
12788726 201 18115309960561816411
13402501 40 18339356465949134168
14790565 3 17688589360663136917
14840074 17 18131636715943584815
15840311 113 17986976093376639697
15961568 22 18261678172912812236
17349148 13 17095536062566762678
17844677 252 18201165355965282098
21315764 268 18410005504061036758
21623110 236 18409738365005081113
21703447 108 18335978658723009930
23352939 185 18343027692034149809
23559900 14 18334865974503630078
34797466 226 18059860566569916343
497634 4 17917440786990658859
5281201 14 18129948862985315846
7399639 24 18413386553756004278

> <PUBCHEM_SHAPE_MULTIPOLES>
473.75
14
3.35
1.28
9.02
1.73
-0.01
0.48
1.55
1.47
-0.37
1.34
0.13
3.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.184

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
