146153048
  -OEChem-06142410173D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.5341   -1.5593    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.4027   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599    0.7340   -0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    1.8860   -0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.5725    0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.2907    0.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    3.9066    0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    0.9939   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.4380    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.1787   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.0858    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.4550   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.7721    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    2.6075   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -2.2546    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.5154   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -3.4739   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.9954   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.9540   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -3.2147   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.7359   -1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.5716    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.8026    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.9761    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    0.8657    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.7385    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.3276   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    1.2308   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.5334    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.4360    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.4403    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    3.3279   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.7823   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -4.0644   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.4892   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -4.9039   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.0049    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -3.5901   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    2.8479   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    2.0402    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.5563    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153048

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.09
11 0.3
12 0.2
13 0.54
14 -0.2
15 0.09
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.18
22 0.57
23 0.26
24 0.36
3 -0.21
33 0.37
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.18
4 -0.21
5 -0.73
6 -0.55
7 -0.56
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 5 donor
1 6 donor
1 7 acceptor
6 15 16 17 18 19 20 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>
08B61E5800000003

> <PUBCHEM_MMFF94_ENERGY>
47.6572

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17841731890793234008
10498660 4 17752493049483045287
10871710 139 17040075910204103688
11221954 11 18334297607995055179
11370993 70 18339634646111104249
11513181 2 18198064870756040574
12100795 323 18267302221695396968
12293681 4 16828112565138406358
12422481 6 18191570051761856976
12788726 201 16754948858145105834
13134695 92 17981613671282100086
13402501 40 18262799562423037428
13544592 271 18333729139499086881
1361 2 18340756144219339349
14250199 8 18199186187943476523
15324884 4 18264224641114585034
15635459 17 18264203621808135581
15840311 113 18055360142163659385
19930381 70 18271236141176640465
21141583 151 17832991537830355407
21197605 99 18264488563250955747
221357 26 17762904268998842855
22182313 1 18260559900825247467
23114952 82 18197784297264005931
238 59 18269541784783109775
3524813 1 18264205798981897704
6287921 2 18340222859267355887
70251023 43 17836905838428570479
9862522 239 17974285722603742972
9925002 15 17044859880753799807

> <PUBCHEM_SHAPE_MULTIPOLES>
457.27
6.81
5.42
1.69
5.3
0.12
0.05
-4.18
0.33
-5.28
-1.53
-0.04
-0.09
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.277

> <PUBCHEM_SHAPE_VOLUME>
257.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
