146152992
  -OEChem-06142410173D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7658   -2.1955    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.6851   -1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.1106    0.4231 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0991    0.2831   -1.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.9944    1.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -1.1899   -1.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -2.0606   -1.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.1017   -0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3635   -2.4482    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -2.1585    0.9585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4189   -0.7314    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -0.9731   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.2643    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.2184   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    1.9297   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.6272   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.8668   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -0.3850   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.1221   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    3.3356   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153   -0.9596    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -2.3862    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    4.0583    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    3.3428    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.1576    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -2.4167   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740    0.0321    2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -0.0669    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.0524   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.7364    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -3.2438   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.8749    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.7328    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.1960    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.7855   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.0803    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.9485   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.6937   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.5578    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -1.3303   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    1.0653   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.3660   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    3.8765   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.9306    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -1.9319    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -3.3386    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -1.5775    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    5.1405    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    3.8431    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801    0.1327    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.1363    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -3.2193   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4784   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -2.5706    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.1550    4.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  3  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152992

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
113
61
60
112
45
48
6
37
3
44
53
137
75
115
46
49
2
11
93
22
97
62
141
54
33
120
55
143
23
50
119
98
139
140
43
65
13
27
35
94
107
16
90
101
122
47
138
7
42
88
84
89
135
26
126
83
17
19
73
74
4
31
10
40
38
52
132
133
125
41
116
99
68
56
82
109
136
85
14
79
20
81
15
39
9
8
12
80
114
59
28
63
128
131
34
111
123
134
117
57
77
121
66
104
64
92
110
70
130
87
58
127
118
76
91
5
32
105
100
69
36
95
78
129
21
96
24
102
18
124
108
86
51
67
71
72
29
106
142
30
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.37
12 0.3
13 0.41
14 0.44
15 -0.14
16 0.57
17 0.23
18 0.06
19 0.09
2 -0.57
20 -0.15
21 0.09
22 0.28
23 -0.15
24 0.16
25 0.2
27 -0.2
28 -0.18
3 -0.84
4 -0.66
43 0.15
48 0.15
49 0.15
5 -0.62
55 0.18
6 -0.21
7 -0.21
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 cation
1 5 acceptor
5 3 8 9 10 11 rings
6 5 13 15 20 23 24 rings
7 3 4 8 12 13 14 15 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>
08B61E2000000001

> <PUBCHEM_MMFF94_ENERGY>
73.9986

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410573947615694510
10498660 4 15123246463212318833
10794284 68 17915480324058609008
10981352 41 16879650382754726555
11059845 2 16988842744310733367
114674 6 17968640701178911866
11796584 16 15285624509344854197
12107183 9 18271805649866843705
12166972 35 18130777980066591978
12403259 118 16559029407233350359
12616971 3 18272657848719436835
12633257 1 18202282494460483903
13103583 49 17988921150388215711
13540713 4 18045467938177967876
13561361 72 16444487856551266715
1361 87 17312823767157460811
13673619 4 18187643570519670750
13782708 43 17822843191957228114
14068700 675 18202274784741123258
14341114 328 17846221098570796201
14363568 33 18340471336569883908
14739800 52 17201625886499507185
14849402 71 18341894147254688816
14950920 106 18339092553288583731
14955137 171 18270952467424568622
15142526 21 17408227527284124417
15238133 3 16917352540963662179
15361156 5 17967808319843227269
15475509 84 18270124500498547457
15510800 12 17023186085079082059
15669420 48 9510878355463488049
15927050 60 17979906439794661806
16708801 149 16843348726352938065
16992787 43 18410859893721769892
19246450 95 17983864380859290737
19377110 9 18057890345782665711
1979834 28 18043800103497535869
20642791 268 17917994941004279255
20721686 146 14620791553493778042
21049683 271 18335414678409330708
21421861 104 18272943721194265865
21796203 349 18263382346430248547
21927370 108 18266743477158348778
23559900 14 17458621241892617511
23845131 108 17688287398127148860
249057 25 17632571691400512647
25222932 49 14925070568578230921
3117164 225 18341047411764013757
341906 21 16415205598434258811
3421961 26 18337092532535936812
44317340 157 9367077679279027495
5104073 3 18271813475397652651
5385378 56 18199172075098121848
6371380 46 18042115476222580901
6823239 73 16588029038810409553
7495541 125 18336533950722770958
8863177 126 17530975704371114931
9555976 147 17346882273862900391

> <PUBCHEM_SHAPE_MULTIPOLES>
539.58
16.15
3.86
2.44
16.37
3.38
-1.54
-12.49
-9.63
-7.69
-0.48
5.51
0.21
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.447

> <PUBCHEM_SHAPE_VOLUME>
302.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
