146152580
  -OEChem-06142410143D

 45 47  0     1  0  0  0  0  0999 V2000
    1.5142    1.2755   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.1368    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -0.4354    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.9264   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.1512   -0.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -1.3782   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    0.5158    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -0.2060    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.0329   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.0294   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3207   -1.5380    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.5748   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.4310   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.1907   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.5601   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586    0.5425    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    0.7862   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.9599   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.7094    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -0.0344    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.2992    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057    0.0900    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -0.2782    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    0.5618    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.4260    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -0.3828    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257   -1.0633   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    0.3597   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.6228   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.2062    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -2.0335    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -1.8262   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.4952   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.5275   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.8374   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.3854   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    1.6383    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272    0.1958    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -2.0004   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    2.7521    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    2.0693    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4859   -0.6049   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    1.3364    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.9812    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.0679    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  3  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152580

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.06
11 0.3
12 0.14
13 0.28
14 0.57
15 -0.14
16 0.2
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.2
23 -0.18
24 0.28
3 -0.36
36 0.37
39 0.15
4 -0.21
40 0.15
41 0.15
42 0.18
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
6 1 10 12 13 15 17 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61C8400000001

> <PUBCHEM_MMFF94_ENERGY>
55.6011

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261392278103192416
10299344 5 8070032177064414859
106641 1 18187080676691104104
11646440 116 18409738352489418489
11724838 91 18343580759389135567
11796584 16 13045955602980175753
11828532 37 17896329184991069417
12166972 35 18341618100652384120
12592606 108 13406797744510478425
12596602 18 16515973669571049456
12633257 1 18040711498489307898
12670546 177 11312057660562565762
12892183 10 18043534030684381450
13402501 40 18411417293538454785
13533116 47 17604147022115321491
13583140 156 17632008767043230906
13914758 101 14996276995325480397
14123256 10 11600005453403765962
14170010 4 18342462521456068094
15238133 3 16878231865797280277
1813 80 15213302985309017470
20157964 124 17847065467334226022
21150785 3 13686299080564048291
21304304 249 17748828514001950459
21315764 268 18259981582698710372
21344244 181 9511471043180474100
21403212 168 17967245395316997155
22224240 67 18272930527128403727
23559900 14 18265350430185838806
23622692 88 15936411156674701323
2838139 119 18201429289979298061
3004659 81 9655574097735438863
351380 180 18408888438395435461
4325135 7 17918273156459163727
437815 12 12107789605788155935
465052 167 13695594347063773802
5104073 3 18190186676870047953
5207 217 14045738244661332814
5283156 175 12391520763099842500
54039377 194 13190604020421464128
58260988 393 16343430509622160281
59755656 215 17458348507396276779
59755656 520 16660362619490353779
6394761 36 13479129095542803571

> <PUBCHEM_SHAPE_MULTIPOLES>
461.36
19.47
1.6
1.27
19.42
0.04
0.13
4.42
-7.19
-0.76
0.16
-0.69
-0.06
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.44

> <PUBCHEM_SHAPE_VOLUME>
258.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
