146153058
  -OEChem-06142410173D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.6441    3.6051    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.8357   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.2263   -1.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -0.4099   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.5087    0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.7251   -0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7663    0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    2.0001   -0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    0.0699   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    1.5026   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.9102    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    1.7998    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -0.8931   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4502    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816   -1.8798    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    1.9847    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8231    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.3185    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095   -2.6847    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.6127    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.1207    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.7092    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.2171    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -2.5114    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.9062   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    2.1429   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    1.7956    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -1.9235    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -0.6997    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    1.1993    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    2.8551    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -1.1062   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418    0.1038    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    0.5705    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    3.6944   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -3.3988    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    0.8751    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -3.7205    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057   -1.0636    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -3.3650    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.0704   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.9726   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -2.7452   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  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 16  1  0  0  0  0
 15 19  3  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153058

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.09
11 0.09
12 0.3
13 0.2
14 0.71
15 -0.2
16 0.1
17 0.46
18 0.05
19 -0.18
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.21
34 0.37
35 0.27
36 0.18
37 0.15
38 0.15
39 0.15
4 -0.21
40 0.15
5 -0.73
6 0.3
7 -0.57
8 -0.71
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 5 donor
1 6 donor
3 6 7 16 cation
3 7 8 17 cation
5 6 7 8 16 17 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61E6200000001

> <PUBCHEM_MMFF94_ENERGY>
47.444

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18200028422176731828
10688039 33 18333447625361580461
11135609 12 18410006645878694753
11135926 11 18123177163568872252
117089 54 18409459080873544475
12107183 9 18341625768144863169
12166972 35 17894634742456008510
12422481 6 17631467674230678299
12553582 1 18201713007271718429
13009979 54 18130511838239218096
13402501 40 18261394511475909963
13782708 43 17894625985492627419
13947930 73 17896322587600497915
14341114 176 18412544318584187503
14429380 30 18336828602342738442
15019793 15 17833835246092929723
15352361 1 18411134701753650552
15415430 10 18340200770482778152
15537594 2 18130226081190442085
15927050 60 17550669249913561476
17492 89 18410575050313896657
19141452 34 17979921514481738512
19319366 153 17837215144588455405
1979834 28 17561093505193283119
20028762 73 18341895173462137738
20261772 1 17917138425888752574
20775530 9 18337941355401939895
21033650 10 16370997448327643453
21197605 99 18341053020669568594
21267235 1 18413394232793409174
21421861 104 18130237046526681293
21673915 165 18200305503813010816
23559900 14 18270101415176055512
3004659 81 18187358831262592537
329604 57 18408044008922565755
339767 52 18198329685185571460
3421961 26 18340484573052480905
345986 75 17774734142525424385
392239 28 18411992364580721123
4098825 35 17967812734822265493
439807 62 18260832609773895123
4461854 278 17989492947959229342
44880168 125 17131840858278623959
46194498 28 17531522208578235989
463206 1 18200306770638810103
465052 167 18411984680150479342
5104073 3 18202566172465638033
54039377 194 18412268337229305606
56633871 153 18202561787494043047
7064713 232 17559388046720592616
7970288 3 18409729564865031139
88748 71 18410572886014408717

> <PUBCHEM_SHAPE_MULTIPOLES>
472.86
15.39
3.74
1.1
14.22
1.16
0.35
-15.47
-4.09
-0.22
-0.53
0.93
-0.33
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.984

> <PUBCHEM_SHAPE_VOLUME>
264.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
