146149829
  -OEChem-06142410143D

 42 43  0     0  0  0  0  0  0999 V2000
   -4.5587    2.1639   -0.5959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    1.5760    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -1.8413    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.2661   -0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.4085   -0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.0870   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.5436    0.3826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.4392    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5532    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.1209   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.7689    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -0.4345    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.9279   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    1.3404    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    0.2154   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.6404   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.4841    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -0.1460   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.6001    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -1.9747   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178   -0.7464   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    0.0892   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.0737    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.8941    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.9339   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.6941   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    2.2925   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    2.4722    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -1.4896    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.1514    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.1956   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.2908   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    1.8405   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -1.4629    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    0.2807    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -1.5855    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -2.0240   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -2.9730    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597   -1.6353   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539    0.1232   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9560   -0.8450   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103    0.2978   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149829

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.12
10 0.09
11 0.3
12 0.2
13 0.24
14 0.57
15 -0.33
16 0.12
17 0.11
18 -0.2
19 0.18
2 -0.57
20 0.26
22 -0.18
3 -0.21
31 0.37
4 -0.21
42 0.18
5 -0.73
6 0.31
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 5 donor
1 7 acceptor
5 6 7 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B611C500000001

> <PUBCHEM_MMFF94_ENERGY>
15.998

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346307164239307802
106641 1 15913322532918641663
10968037 39 18409450288684287158
11315181 36 17749112201303550029
12011746 2 18201718444789615542
12236239 1 17748825186087968402
12516196 113 17917990585559073440
12553582 1 18341315747997467728
12788726 201 17988078864056418168
12838862 33 18339343232679809842
13288520 33 18408604768906811757
13402501 40 18410856555461406022
13464513 79 18342737434086571714
13685833 64 18413108376659737395
14386348 63 18342737412210918990
14617045 38 18409731754965893026
14931854 50 18335979787771478623
15183329 4 18260264135764336200
15196674 1 18337106757198861819
15527383 91 17489305308910538224
15537594 2 18272086097893079910
15880784 105 16558457695093029562
18006028 8 18060420226567696513
1813 80 17240198846362211669
18608769 82 18188497990124160803
18681886 176 18410290346387241568
200 152 18343018882955979080
21267235 1 18411704309117390251
21279426 13 18195526979028716813
21521721 280 17917991720432571128
2215653 11 18410285918159681111
22224240 67 17275381019528060182
23035841 295 18410856551804300514
23198884 109 16081088173305999088
23559900 14 18343011207749753240
23590187 156 7925908175763322188
3004659 81 18260544545652701096
3009799 131 14562530691685624308
335352 9 18411699919539592159
3545911 37 18343019999410319922
4325135 7 18113902667635569302
5207 217 18333736828081422772
5486654 2 18408889547051184526
59755656 215 18342183241941427510
59755656 520 17023181660777854002

> <PUBCHEM_SHAPE_MULTIPOLES>
423.85
18.34
1.9
0.93
15.85
0.19
0.08
-3.32
-2.94
-1.48
0.06
0.15
0.18
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.253

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
