20885147
  -OEChem-05042417213D

 59 62  0     1  0  0  0  0  0999 V2000
   -4.4179    1.6632    1.0034 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.5175   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -0.1920   -2.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.3666    0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.2097   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.4993   -1.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.7405    0.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0283   -0.2704   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4514   -2.7035   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -1.2131   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -2.6505   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    0.6226    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.8371    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762   -0.4882    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    2.0376    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    2.3170   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.3046   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    1.3356   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.9306   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    1.7642    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.9227   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    1.3961    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.8066    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.6598   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.0065    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.0559   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -1.9648   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -0.6433    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -2.6047    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208   -1.9435    1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -2.0889    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.7220   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -3.7319   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -2.4557   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -0.8651   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282   -1.1759   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -3.2678   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -3.0730   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.4786    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.5534    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.3897    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -1.3616    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -2.8862    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -1.4492    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    0.3034    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857   -0.4674    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    2.7381    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    2.2691    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    3.3508   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.6756   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    2.8929    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.5977   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.0609    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    2.1764    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    0.5551   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -2.4995   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.1456    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -3.6157    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -2.4369    2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  6 55  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885147

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
99
71
43
25
45
77
152
120
42
51
16
125
113
10
140
147
85
36
110
64
97
49
131
81
62
112
53
119
122
79
106
153
109
151
127
157
13
124
114
101
11
128
3
90
80
86
133
92
24
132
70
7
137
105
22
134
15
35
4
107
54
135
88
130
46
69
84
143
138
14
150
74
21
144
83
123
76
104
115
20
59
89
5
37
63
145
111
57
61
39
33
50
19
126
31
27
142
154
44
121
116
141
87
30
67
146
66
82
68
94
12
28
102
95
117
93
6
98
55
75
29
149
148
52
17
1
48
155
72
18
40
78
139
34
41
136
47
23
129
65
60
9
96
8
91
26
156
100
118
56
38
58
108
32
73
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
12 0.27
16 0.3
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 0.1
23 -0.15
24 0.09
25 0.1
26 0.54
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.81
5 -0.73
51 0.37
52 0.15
53 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 18 19 20 21 22 23 rings
6 24 25 27 28 29 30 rings
6 4 7 8 9 10 11 rings
7 1 6 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013EAE9B00000002

> <PUBCHEM_MMFF94_ENERGY>
83.8088

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16558756753903519713
10316853 100 18261117391801759314
10319926 262 14549019896513203565
11796584 16 18040983043227629049
12422481 6 16917074313061361725
12596602 18 18131353016100150112
13533116 47 18201717379822686688
1361 4 18191031311816097531
13782708 43 18186239537052101448
14211702 104 18410581707708689627
14251740 57 18410859862886417258
14556957 393 13695857126333182263
15352257 5 18261397775197146787
15510800 12 17822865315703295395
15721738 202 18059858342409723834
15799311 1 18340222859098550982
19377110 9 17561084734674696933
19958102 18 17458344195248930011
20691028 202 9150905992255894655
21033650 10 15936681580869709117
21599406 157 17313105228568976022
21623969 137 18334572481791537658
22122407 14 9799151659417567575
2303208 19 18114178657179666997
25122255 55 18187367648993721787
25269216 80 15936697034304289019
2748736 6 8718540580461920194
2838139 119 8790887376064682595
3383291 50 18410292540398748626
3680242 22 17132115770803911128
392239 28 16200433580748434025
46194498 28 17967811665850149652
474113 269 18059007406979610319
5104073 3 17775012275379489353
6431902 208 18411699881180434811
7237137 82 12540990615932430361
86090 222 18187083979415512570
999808 66 18272935986084857382

> <PUBCHEM_SHAPE_MULTIPOLES>
594.55
19.82
2.98
1.85
5.43
0.91
0.38
13.06
-2.22
1.3
-0.41
-2.2
0.2
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1255.909

> <PUBCHEM_SHAPE_VOLUME>
333.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$