146149779
  -OEChem-06142410133D

 59 62  0     1  0  0  0  0  0999 V2000
    1.0628    3.6510    1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -3.3198    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.6632    0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    0.2393   -1.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -2.2819    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.1974   -2.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    1.6468   -2.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -0.7839   -1.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    0.8564    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5220    1.7758    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    1.6821   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.7980    2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    3.5722    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.1483   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.1177   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    2.0962   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    2.7977    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.5206   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.8228   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -2.4382    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.2136   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -1.8565   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -2.9291   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -2.8384    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -0.1544    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.7630   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -2.6746    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -1.4631    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -2.5312    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    0.2997    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    1.1808    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    2.3089    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.0126   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    2.2509   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    3.4931    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    2.2742    2.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    4.1891    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    4.2477    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.0805    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    3.1154   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    1.9212   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.8063   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -3.4801    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -2.2075    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.9519   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.5856   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    1.1805   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -2.8371   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -2.4827   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -3.9992   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.9029    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.3174    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.5832    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571    0.1812    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -1.7089   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -3.2953   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -3.1414    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.6172    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -3.4790    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  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 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  3  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149779

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
83
85
57
92
6
24
35
119
17
66
7
56
45
102
98
100
69
131
52
42
80
71
111
117
94
74
10
9
91
108
103
88
128
76
126
142
82
137
134
53
147
110
78
60
16
72
145
113
32
58
63
5
141
106
84
75
2
13
37
144
127
130
123
46
114
121
87
34
31
43
30
93
73
136
120
49
122
26
109
125
4
148
61
68
115
27
101
50
105
65
116
36
104
70
59
19
99
133
140
54
55
41
48
67
90
97
107
89
64
8
95
47
38
96
22
81
23
14
11
51
132
33
135
112
20
129
138
28
146
124
3
44
18
79
12
62
40
15
21
143
29
25
39
77
86
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.3
13 0.3
14 -0.33
15 0.23
16 0.09
17 0.57
18 -0.18
19 0.06
2 -0.56
20 0.45
21 0.09
22 0.14
23 0.27
24 0.27
25 0.2
26 0.28
27 0.28
28 -0.2
29 -0.18
3 -0.66
4 0.3
47 0.27
48 0.15
5 -0.81
59 0.18
6 -0.21
7 -0.21
8 -0.71
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 4 donor
1 5 cation
1 8 acceptor
5 4 8 14 18 22 rings
6 2 5 23 24 26 27 rings
6 3 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B6119300000001

> <PUBCHEM_MMFF94_ENERGY>
36.2878

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17968668245373529652
10815517 723 18048034078617131786
11513181 2 18057328284360506950
11578080 2 17749658603359968967
12124843 1 18338521957443907375
12553582 1 18269854136243151793
12788726 201 18341908427941605892
12838863 1 18267845277123498326
12978246 48 18191595146706536704
13122387 1 16319507034839960080
13402501 40 17979086194776025631
14394314 77 18412259510750109961
14395042 70 16046242249378548937
14931854 50 18410296955592506357
15297060 5 17915453892143781850
17818456 19 18411415099406181050
20764821 26 18124317365747776548
20775438 99 16475680077781610255
21857420 4 15400420334502200590
23559900 14 17766274654174554249
3027735 51 18410286987501426053
3298306 158 18263909086152402263
338550 245 18191878820811958736
3493558 16 18053375505704175154
354706 35 16176765828540734453
3680242 22 18335708208388556651
3729539 64 18262511602504847031
437795 70 17983036474426672414
463206 1 18338518542971597945
57527585 103 17824006492333913171
6287921 2 17838058096207102362
9982175 49 18041857091132543012

> <PUBCHEM_SHAPE_MULTIPOLES>
555.18
10.35
5.27
1.92
7.32
0.48
-0.32
-2.49
-1.54
-0.56
1.84
0.57
0.26
-3.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.263

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
