146149815
  -OEChem-06142410143D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.6592    2.6374   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -2.4170   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    1.0108    1.8087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.3226    1.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.5487   -1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    1.7487    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.4497    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    1.3642   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.7236    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.7954   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.3262    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.5052   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834   -1.4914   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.1029   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -0.2317   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.5772    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    2.0462    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.9957    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.4413    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -2.4411   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -3.7694   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    2.3299   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.5835   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.1921   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.4974    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.1561   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.4948   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.1398    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    0.4245   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.3467   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -1.0188   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    3.1043    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -2.1131    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -2.6271    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.2369    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -3.2838   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -4.0397   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -4.4319   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -3.8937    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 14  1  0  0  0  0
 13 20  3  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149815

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
141
53
27
86
74
131
136
126
70
108
29
61
39
147
55
130
127
89
87
124
100
101
12
143
135
72
57
134
67
66
104
31
102
79
17
94
132
120
106
75
138
59
92
80
54
20
64
47
49
34
5
8
117
13
51
85
81
107
56
83
145
140
93
110
133
60
82
121
76
32
144
119
43
122
58
33
137
36
62
84
90
28
146
21
30
69
95
139
38
111
11
97
71
91
88
16
98
115
50
114
118
68
63
65
44
105
129
45
42
22
24
78
96
125
123
26
3
99
18
10
142
40
14
35
25
116
7
15
19
73
109
4
37
103
46
52
113
6
41
1
128
9
77
23
112
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
11 0.2
12 0.54
13 -0.2
14 0.09
15 -0.15
16 -0.14
17 0.16
18 0.42
19 0.16
2 -0.56
20 -0.18
21 0.28
3 -0.21
30 0.37
31 0.15
32 0.15
35 0.15
36 0.18
4 -0.21
5 -0.73
6 -0.62
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 5 donor
1 6 acceptor
6 6 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B611B700000002

> <PUBCHEM_MMFF94_ENERGY>
38.7478

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18334859441478778742
10319926 262 17917718980332624281
11393246 34 18341328907777912742
11545043 162 18201998828475329122
11552529 35 18413385428163304033
11796584 16 18270684143569158946
12507557 5 15482663563836185905
12553582 1 17167859764003858465
12633257 1 16199591432108933207
12892183 10 18059849627272343888
13103583 49 18130516240448509568
13583140 156 17346596370220474013
13782708 43 18343300366887088742
14178342 30 18270975587275525741
14251751 18 18343023294014271738
14251764 30 18411981317940205070
14420673 8 18199191689839228998
14950920 106 17489590103517394795
15188451 53 18202278147837730871
15537594 2 17531530875737440376
15880784 105 18341333374416695976
17492 89 18192716863442073715
17780758 139 18271807882590448280
18222031 100 18114452465592105855
19752476 56 9511196156777598812
19784866 34 10591777484167888517
21033648 29 16056616313227056993
22950370 63 18335424530842637772
23503958 8 18413389834525228705
23559900 14 18412256268318670641
270888 7 9799424320773766039
2916195 48 9583519828039270694
351380 3 17458350710429377104
3737641 26 17971194733942083226
441001 317 9871458816540262396
5104073 3 17917997208351197488
559249 180 18334016073737881209
5924683 9 18342175592245249227
7495541 125 18343019995880165808
7970288 3 18263643025123097062
8863177 126 18343016693013528378

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
14.24
3.18
1.33
15.13
2.6
-0.05
13.64
-1.74
-3.93
0.9
0.06
-0.54
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.63

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
