56275294
  -OEChem-04192422073D

 54 57  0     0  0  0  0  0  0999 V2000
   -4.9970   -2.7251    1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    3.2122   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.6789    2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    0.2089    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -4.1306   -0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.5402   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.7884    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.6407    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -2.0822   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.6031    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.7268   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2408    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    1.5763   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.1492    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    2.2346   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    2.2812   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    3.5978   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    3.6445   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    4.3027   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    2.0569   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.0317    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -0.1894   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.0859   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.2884    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    0.3676    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.4896   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -2.2564   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -1.7220    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -1.6545   -2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.5371   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -3.5067    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.7708   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.9510   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.4628    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -1.9622    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.8388   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.3404   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.4766    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -0.2840    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    1.7839   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -4.5116   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -4.5471   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    4.1812   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.5535    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    4.1931   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    5.3642   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    2.1815    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.1828   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -2.9772   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -1.8155    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -2.6941    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -1.3716    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -1.8671   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -3.4448   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56275294

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
11 0.37
12 0.37
13 0.1
14 0.57
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.62
21 -0.01
22 0.03
23 0.12
24 -0.14
25 0.62
26 -0.15
27 -0.15
28 0.3
29 -0.15
3 -0.57
30 -0.15
4 -0.84
40 0.15
41 0.37
42 0.37
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.8
53 0.15
54 0.15
6 -0.55
7 -0.48
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 13 15 16 17 18 19 rings
6 22 23 26 27 29 30 rings
6 4 8 9 10 11 12 rings
6 7 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_CONFORMER_ID>
035AB15E00000001

> <PUBCHEM_MMFF94_ENERGY>
109.0184

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18115317670139051740
11828532 37 17825101765388481051
12156800 1 16620605300709541215
12160290 23 17968670324080119805
12363563 72 18188775083822298483
12422481 6 18126880203600139315
12553582 1 18122916592334413613
12788726 201 18115326573347389943
13004483 165 18265611181675826585
13402501 40 17983292630185589676
13692114 37 18266752277710407865
13726171 33 18049478948291145804
14114211 68 16464221521425819253
14725015 67 18409449193589725843
15042514 8 18335136501756707857
19301679 30 18192440877781786003
1979834 28 17843419624142088715
21033648 29 18050288067972977789
21133410 52 16901570431033104358
21133410 62 14590376248725177230
21781051 124 17751666277095853681
22122407 14 16271916099882230864
23559900 14 18124602985911546188
3298306 158 17686904917206684229
3383291 50 18336825274301883145
4403749 210 18128509679858539088
45266715 3 17906148678050905765
469060 322 17771884285067801759
508706 21 18340488850633893791
5309563 4 17905333184115489375
5385378 56 17328303542189146785
563151 74 16917063330645083762
613672 6 18265333000697159683
9709674 26 18341330002809703357

> <PUBCHEM_SHAPE_MULTIPOLES>
579.85
10.19
5.39
1.86
5.6
0.69
-0.06
-4.48
3.65
-7.96
-0.91
1.97
-0.99
2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.964

> <PUBCHEM_SHAPE_VOLUME>
311.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$