44825453
  -OEChem-04252400443D

 48 51  0     1  0  0  0  0  0999 V2000
   -3.1795    1.1014    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -1.4879    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -1.6153    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.3311    0.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.9692   -0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    3.5260   -1.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    3.0674   -1.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -1.3636    0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    2.1202    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0440    1.2605    1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5936    2.4788   -0.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6768    2.4917    0.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9903    2.3607    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.4874   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.9740    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.0749   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -2.8623   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.4294    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -3.0149   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -3.2353   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.7109    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -1.1178   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -0.2074    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.5601   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.6905    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    2.9840    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.8016    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.6981   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    3.2055    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    3.2775    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    1.9898    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    2.1947   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.5038   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.0309    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.6145   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -3.9748   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.0005   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -2.2181   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -4.2789   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -3.0815   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -2.5945   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -4.7657    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -3.3924    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -3.6916    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -1.3067   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.3273    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -2.1017   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -0.5431    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825453

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
67
81
33
24
38
99
72
69
29
28
8
87
62
51
96
61
56
41
31
64
16
103
82
79
65
5
97
10
19
57
85
54
94
76
105
80
35
9
88
40
73
47
102
46
60
90
34
15
13
104
11
25
100
98
74
91
59
42
39
83
20
7
63
21
49
95
37
71
58
3
14
17
22
89
44
92
32
93
86
101
53
26
52
27
50
48
75
12
4
77
78
70
2
30
66
6
45
23
68
36
18
55
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.32
10 0.3
11 0.25
12 0.28
14 0.3
15 0.78
16 0.14
17 0.28
18 -0.14
2 -0.43
22 -0.15
23 -0.15
24 0.16
25 0.16
3 -0.57
4 -0.32
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.54
6 -0.25
7 -0.06
8 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 8 acceptor
4 17 19 20 21 hydrophobe
5 5 6 7 9 11 rings
6 8 18 22 23 24 25 rings
7 1 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02ABFB6D00000001

> <PUBCHEM_MMFF94_ENERGY>
131.6119

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18190158132760031085
11014199 57 18264218070067998466
11135609 149 17554013904973625919
11265709 11 18338516468549820987
11552529 35 18273213071831292682
11720765 8 18052521460421450373
12422481 6 18128002787370411531
12553582 1 18052837015183010415
12633257 1 18271536286471451152
13004483 165 18269267022898363543
13083527 12 18194107749935790608
13583140 156 16702293538976092770
13931106 250 18189042114734568748
14114206 34 17167861946200522944
14429115 67 18268987772835940538
14674994 50 18058991965658869991
14866123 147 18412831270456551499
14910302 57 18197502827299577286
15042514 8 18411427206728630035
15420108 30 17979641135174888521
17492 54 17971170562066367645
17686467 74 18336261366992624728
19141452 34 18339648832414248624
20602899 9 18195514897091365541
20775530 9 18194407911787432086
21033648 29 18052243000390949360
21452121 199 18123465248520876121
23419403 2 17911768539694862765
23557571 272 18272645766475513586
23559900 14 18271799146922880808
3027735 51 18267008488708191015
484985 159 18115853123558921486
5080951 261 18124285304318409662
5924683 9 18411412891565748042
602551 16 18338518530893667898
613672 6 18192703660544294762
6438754 60 18043515299952851835
7471813 234 18196083567550464926

> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
9.71
4.88
1.48
14.96
0.42
-0.01
9.45
-0.92
-6.62
1.28
0.06
-0.52
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.622

> <PUBCHEM_SHAPE_VOLUME>
261.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$