146149774
  -OEChem-06142410133D

 54 56  0     1  0  0  0  0  0999 V2000
    2.8867    0.8979   -1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.6832    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.8821   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.4824    0.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    1.6987    0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    2.1800    1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    2.0343    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -2.5163    0.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -2.1474   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.1239    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9047    0.6588   -0.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9673    1.1253    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.9543   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    1.3872   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.5975   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -0.2887    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.2578   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.4137    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    1.6389   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.1426    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.6825   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -1.0693   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    1.1788    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -3.7294   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -2.2685    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -3.4763   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -2.4685   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -3.6126    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.0653    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.0358   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.4797    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.6372   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    2.3462   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    0.6303   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664   -0.3180    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.7881    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    2.1892    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    0.4553    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    2.6995   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    1.5413   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    0.0826    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -0.8470    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.5167    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -1.0416   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8919   -0.5961   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.2593    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.1681    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    0.9088    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -4.6360   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -1.9458    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.4997    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -3.1897    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -4.1834   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -4.6274    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149774

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.48
11 0.28
12 0.23
13 0.3
14 0.09
15 0.01
16 0.09
17 0.57
18 0.06
19 0.34
2 -0.57
20 0.3
21 0.57
22 0.2
24 -0.3
25 0.26
26 0.08
27 -0.2
28 -0.18
3 -0.57
4 -0.66
43 0.37
49 0.15
5 -0.73
53 0.15
54 0.18
6 -0.21
7 -0.21
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 donor
3 8 9 15 cation
5 8 9 15 24 26 rings
6 1 4 10 11 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B6118E00000002

> <PUBCHEM_MMFF94_ENERGY>
38.9562

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11070050 100 18129646578775934128
11136131 41 18333725810926858906
11443803 9 17970072352172820204
11963148 33 18335133198510463506
12107183 9 17620768189063605753
12596602 18 17918279744564787329
12778500 126 17630047048798478632
13150687 139 17678770971382893204
13533116 47 18129379302602595753
14863182 85 18336548231652216180
15250474 111 18337113458112338623
15361156 5 17823720606573163853
15799311 1 18338253612905022509
17857418 61 18260545654392501917
1813 80 16806180864924990165
18681886 176 18334580183312159780
1979834 28 18334860485240435588
20028762 73 18339928241390228023
21197605 99 18337112392117105754
22149856 69 18338533971322183753
239999 70 17749681692555700404
25222932 49 18201437025515611647
3004659 81 17822300028659650573
312425 54 18201722800239985841
32027 91 17976812095708897895
338550 245 18335144193336026103
354706 109 18268971143414173763
4073 2 18411704288011994465
427121 178 18201710748619846552
4340502 62 18411982451632327348
484989 97 18340780269151478150
6431902 208 18337111280633023703

> <PUBCHEM_SHAPE_MULTIPOLES>
528.73
16.07
4.26
1.62
24.69
4.65
0.92
2.11
2.86
1.58
-0.55
-2.45
-0.87
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.791

> <PUBCHEM_SHAPE_VOLUME>
301.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
