49771550
  -OEChem-05122400543D

 33 35  0     0  0  0  0  0  0999 V2000
    2.5563    2.1095    0.6705 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -2.1125    0.0254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2423    0.0307   -1.0048 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.0769    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.3777    0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.4513   -0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.6289    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.0161    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -0.8309    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    1.3448    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.8038   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.3633    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.7563   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.2873    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.9181   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.2307   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    1.1303   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638    1.2422    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -0.7537   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    1.1559    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -0.8402   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    0.1147   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -1.5997    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.0002    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -2.6159   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.1901    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    2.9776   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.8442   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    1.5764   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    2.0587    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.5159   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    1.8990    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442   -1.6505   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49771550

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.19
11 0.19
12 0.56
13 0.08
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.19
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.28
5 -0.58
6 -0.57
7 0.32
8 -0.14
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 donor
3 5 6 12 cation
5 4 6 9 12 13 rings
6 14 18 19 20 21 22 rings
6 8 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
02F7741E00000001

> <PUBCHEM_MMFF94_ENERGY>
47.531

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12757157878654198223
10670039 82 18342742879536027537
10693767 8 17986120613280484678
10763959 59 17676487224447314876
11128504 68 18413107277190398485
11796584 16 14405183954346961949
12236239 1 18410855452234533557
12596602 18 12973607737513896685
12730499 353 17458350719114355026
13533116 47 15936678264452947025
13668630 136 14979960276369517405
13685833 64 13326853344791864477
13782708 43 14835829747319346551
13955234 65 16515955978975005714
14528608 73 18409165532468548389
14840074 17 18113620097210271933
15142383 8 11527958828739095275
15183329 4 18202006520677470468
15210252 30 17895201068924261324
15575132 122 18187359896952643661
16992610 120 9942934813228263330
17844677 252 15770056138255792547
1979834 28 11386357137034473544
20369508 70 16558745711748206570
20567600 247 15052013450944224245
20612939 158 18335141977338421498
21033648 29 16226038990356037005
21130935 74 14056993872798169641
21150785 3 18202565106975741532
21267235 1 17846213385268559371
21315764 119 17203340957251176893
22061861 79 15051733084164085549
221357 26 18408604743079330236
22289505 5 18335424569465785924
2297311 6 17203610389772410345
2303208 19 16343417406104304871
23035841 295 17418092118660299279
23424782 7 17895764010387480987
23559900 14 17418085568012052320
2838139 119 18113335323308677052
29717793 49 17917994970736461220
3004659 81 18202566155570312286
4072396 5 11458421332257235219
4340502 62 8934994863553982780
44062 13 16702014344310635711
465052 167 13110965340205372212
474 4 17895196640042046241
4990 188 16845291635389761459
5374978 207 10737282450788924706
542803 24 18259984860190572099
5718773 13 14548196281475146396
633830 44 18259981582777571722
960060 61 18341618126817540752

> <PUBCHEM_SHAPE_MULTIPOLES>
415.1
16.59
1.75
1.17
14.13
0.16
0.06
3.77
6.55
-1.82
0.04
-0.36
0.07
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.052

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$