146149851
  -OEChem-06142410143D

 47 49  0     1  0  0  0  0  0999 V2000
   -4.4580   -3.9302    0.3778 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.7520    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    0.1979    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.8515   -1.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.3665   -2.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.4971   -1.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.7776    0.0081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2636    3.2172   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    3.7544    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.2320   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.0744   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.0391    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    0.8601    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.7555   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.0350   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.0646   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -0.1482   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.4072    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -1.2715   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -0.3024    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -2.5489   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -1.5798    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -1.3872    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.7031    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -2.1853    2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    3.7762   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.3481   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    3.4553    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    4.8427    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.8895   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.2231   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    2.9156    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.5675    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.0582    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6930   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.8948   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.2297   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -1.8483   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.5818    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.4319   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.0737    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.3864    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.1742   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    0.5637    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.4238   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -1.7003    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -2.8934    3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149851

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.14
11 0.23
12 0.28
13 0.57
14 0.09
15 0.3
16 0.09
17 -0.14
18 0.2
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.2
24 0.19
25 -0.18
3 -0.57
4 -0.73
40 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.18
5 -0.21
6 -0.21
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 donor
5 2 7 8 9 12 rings
6 17 19 20 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B611DB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7804

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18200319788785119577
10319688 67 17987232232183158617
10319926 262 17987510404546198194
10622 236 17967800657374449746
11045515 52 18187937221866588965
11135926 11 16154295844676934838
11370993 144 16128108766429628886
11545043 162 17631459969280967270
11621639 183 17344044301291944040
12342043 65 17130452158445733854
12523318 42 18339627950383203056
12549972 3 17129872612812338166
12553582 1 18272654592622686079
12596602 18 18334852832183272188
12788726 201 18337684095482654782
12839892 36 18338791226551504958
13383661 66 15434566746825144123
13583140 156 17274252817660847030
14178342 30 18270117890759370590
15042514 8 18199772305040312653
17138139 8 17969785383210251178
17349148 13 17822009796476524018
1813 80 18268993261946654005
19315092 285 18186793717225896336
19377110 9 18335426781416199760
20645477 70 15936412230658994768
20775530 9 18195251237517056191
21033648 29 16916777432606672256
21049683 118 17269203756817788841
21065201 7 18058458608314960604
21304303 282 17834651834996650925
21344244 181 15213301958711152897
21344244 78 17058384810890614611
21728266 224 18334003999931009294
23559900 14 18273221914800307316
238078 22 18339092587067845661
2838139 119 10773256877970428355
3004659 81 18336556017784469423
3729539 64 12469456285938756240
376196 1 16481911619502500057
3882209 13 16766728432983338591
3886686 26 17763173640679131226
437815 12 18200040672188318887
613672 6 18201997780720067823
633830 44 12391514187684669828
9981440 41 17272832226508789502

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
12.38
3.96
2.21
15.83
0.67
0.53
-10.5
3.52
-5.91
1.97
4.25
-0.17
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.465

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
