110395
  -OEChem-04232418463D

 54 54  0     0  0  0  0  0  0999 V2000
    2.7948   -1.5419    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.2699    2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.3408   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.1245    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.1852   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    0.0499    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -1.0503   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.9476   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.3133   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403    1.1975    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -2.1506   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -2.4504   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -3.3461   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3538   -0.0963    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327    2.1493   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -2.7478    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.9001    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.3415    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.3686   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.4693    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    2.5233   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    1.6241   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    2.6509   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.2647   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    0.7781   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.6727   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.0054    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.5493    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.9222    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.5129    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    1.9109   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971    0.4954   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.3598   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.8347   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766    1.6812    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -1.6181    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -3.0982   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -2.9427   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.5053   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -3.5443   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -4.3098   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6479   -0.6735    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198   -0.7285    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2594    0.1208    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0404    1.7144   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4701    2.3756    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486    3.0970   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -3.4640    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -2.5554    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -0.3245    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    3.3340   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    1.7235   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    3.5504   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    1.2682   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110395

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
16 0.28
17 0.63
18 0.09
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
3 -0.65
4 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 10 14 15 hydrophobe
3 3 4 24 anion
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0001AF3B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2308

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835241139170522230
10939801 23 18335703891931457485
11273773 38 18340206387867770420
12838863 1 10951781746499685564
13944108 23 18271810081550893969
14251764 18 18409447016631377149
14251764 75 18265053702841217253
14294032 229 17916024745349250095
15183329 4 17632576038192727385
15475509 35 16371277806238311186
155225 6 18337113483128606429
1577012 14 18343014506895870999
16087824 20 18410575081212819148
16760501 71 18410013230812794855
17810953 82 18411700984601778191
21033650 10 14548471198132169699
21298829 104 18343300371086850669
221357 26 10519991460775001239
312425 54 17095244722698740859
3411729 13 18410577271192219215
397830 11 18261684723049135907
4169191 19 18413108330544381181
444735 82 18270122297902640545
474113 269 14404642965558728068
5385378 56 18413108338089863111
59682541 52 16128388047073463422
6438161 24 8574427604652645247

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
21.81
3.44
1.17
52.93
1.53
0.19
-18.24
4.83
-3.16
-0.89
-0.43
0.35
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.022

> <PUBCHEM_SHAPE_VOLUME>
279.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$