146152583
  -OEChem-06142410143D

 46 49  0     0  0  0  0  0  0999 V2000
   -3.1752    0.8386   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    2.9289   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.0133    2.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.4598    1.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.8138   -1.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -0.2461   -0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    3.2817   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    3.8152    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    3.9700    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.7705   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0301    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.1081   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.3333   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.9787    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    1.2388   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.7080   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.3432   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364   -0.6739    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -1.5177   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -1.6875   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.7821   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -1.3936    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -3.9222   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -2.5338    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -3.7981    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -2.5136   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    3.8375   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    3.1150    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    4.7019    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    4.9599    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    3.3688    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.0846    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.7140   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.0192   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -1.9835    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.5183   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    2.2150   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.1830   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.6360    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.3139    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -2.9033   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704   -0.4268    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -4.9068   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.4378    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -4.6859    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -3.2466   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  3  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152583

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
37
70
79
73
104
75
44
89
85
108
19
53
93
31
38
59
95
39
65
16
109
35
82
9
34
36
42
101
112
10
30
111
22
68
28
90
33
40
3
83
32
54
20
60
17
46
66
55
94
27
47
81
57
91
51
26
11
106
45
102
100
4
56
77
67
12
24
21
29
23
50
80
72
103
88
18
6
63
92
105
110
52
25
74
13
61
49
43
62
58
98
7
69
87
15
76
5
107
71
84
41
14
48
8
97
99
96
2
86
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.28
10 0.05
11 0.23
12 0.14
13 0.09
14 0.09
15 0.3
16 0.72
17 0.43
18 0.2
19 0.05
2 -0.57
20 -0.2
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.18
27 0.1
28 0.1
29 0.1
3 -0.21
30 0.1
31 0.1
38 0.37
4 -0.21
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 -0.73
6 -0.57
7 -0.01
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 26 hydrophobe
1 5 donor
5 1 6 10 12 17 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61C8700000001

> <PUBCHEM_MMFF94_ENERGY>
35.5895

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18333731330048712382
10319926 262 18272079466832469912
10940486 97 18189627055432261972
11545043 162 18201995496139954448
11552529 35 18410847737967114696
117089 54 18117569636950806170
11828042 200 11921144801783030004
12107183 9 18409738361485041329
12553582 1 18197496444719465879
12760667 363 18410568526870861327
12788726 201 18336841895503649289
13009979 54 18335706065200174676
13140716 1 18341051934380394101
13540713 5 18189355570159552812
13583140 156 17489575732767746884
13690498 29 17822290167435455206
13782708 43 18130784552026217046
14068700 675 18334571399343916338
14178342 30 18340493274492341597
14705955 166 17202774696168076097
14844126 61 18410015412297323105
14856354 85 18199189486869088124
14866123 147 18411142407658131289
14931854 50 17385995195938158482
15042514 8 18411138056808949957
15230672 131 17906172855003030910
16120349 21 18410581669470630979
16992752 21 18338247067390746804
17492 89 18338234976540901820
19301679 30 18339653325345984227
19319366 153 17471020644862149628
20832881 197 18118120497461721659
21315759 148 18272641347692364994
21795232 338 18412271610252562488
21814621 53 17845361169225743786
23522609 53 17898318042971336860
23559900 14 18339632434150341884
3004659 81 17895466042045282807
345986 75 18116133623667155187
3886686 26 17980205188349588982
397830 11 18272638070758788976
4073 2 18269835333867768906
4144715 1 18272368621480302936
42626532 9 17845643769198744384
4409770 3 18335696119121430181
463206 1 17973442393191276995
484985 159 18335133142659259053
5104073 3 18202005451616106208
563151 74 15769225933793630567
57527293 21 17345749844814055333
6009941 240 17915739774463325680
6691757 9 18269839705675497705
7970288 3 18336263552277409982
79837 15 18198070166683363697

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
15.49
5.42
1.1
27.78
0.95
0.24
-17.46
1.38
-9.22
0.54
0.78
0.46
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.499

> <PUBCHEM_SHAPE_VOLUME>
281.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
