4169228
  -OEChem-04192408073D

 58 60  0     0  0  0  0  0  0999 V2000
   -0.7130    0.3134   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    2.6198   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.0466   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.6976    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -0.1419    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    1.1958    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -1.3006    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -2.0736   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -2.4346    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -3.2331   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -2.9026   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.6203    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -1.1845    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.5332   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.5714   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    2.8175    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.3087   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.0970   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -1.7638    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -0.7038    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -1.5662    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    0.7513   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    0.5538   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    3.1989    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -3.1186    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636   -0.8907    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    4.1545    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    4.1630    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    3.2120   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -1.0546    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -0.4046    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363   -1.2191   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.3964   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818   -3.2782    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763   -2.0994    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -4.1330   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -3.4640   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   -2.1133   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679   -3.7806   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.1100    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    0.1508   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -1.8821    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.7233   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.1048    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.9186    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    3.5841    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.3925    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    1.7373   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    1.3884   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607   -3.5145   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -3.0782    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -3.8365    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -1.2048    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   -1.6374   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    0.0378   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    4.7718    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    4.7839    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    2.8543   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4169228

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
12 0.27
13 0.3
14 0.62
15 0.12
16 -0.11
17 0.09
18 0.54
19 -0.14
2 -0.28
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.09
25 0.14
26 0.14
27 -0.15
28 -0.15
29 -0.01
3 -0.57
4 -0.81
44 0.37
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
56 0.15
57 0.15
58 0.15
6 -0.54
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
5 2 24 27 28 29 rings
6 17 19 20 21 22 23 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
003F9E0C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9855

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194684766023254662
10411042 1 18339080501404589609
10595046 47 18335143086094182972
11297750 10 18341040913109717401
12107183 9 18271540779724017937
12516196 113 18339361975806566747
12645989 146 18267866263119456311
12760667 363 18334859432804415683
12788726 201 18334569144644426419
13073987 5 18337950100767711762
13248334 5 17835237131913053489
13540713 5 18189074061023511708
13631057 29 18407759227142693224
13911852 28 18339078306602428839
14068700 675 18409168843820041293
14347332 77 18409730659738228200
14681490 219 18335136505524310523
14866123 147 18336831879866548017
15183329 4 15213289842060355430
15361156 5 17752507377731470918
15927050 60 17976540511988927547
16087824 20 18338235944075075425
16992752 21 18339653316918963428
17492 89 18266178336640360814
19246450 95 18270700692822001947
19301679 30 18412271605620627767
21236236 1 18336829688821615168
21424621 283 7925648695071872943
21478907 32 18410293631673284505
21639891 77 18202279165260060736
21703447 108 18337662118425262560
23522609 53 18122941777859951313
23559900 14 18051127301136416499
255183 313 18124053255936462689
283562 15 18334013869866050195
3504750 166 18339919312127293583
4058900 60 8646233449082467047
4073 2 18268148652802264286
4409770 3 18337948983976261013
5104073 3 18266449929096939704
513202 73 18411700976370578575
5219985 9 18340771537107632771
5969126 39 18411417319175714189

> <PUBCHEM_SHAPE_MULTIPOLES>
564.26
19.33
5.16
0.97
16.08
4.54
-0.07
-22.09
1.5
-8.62
0.35
-0.99
-0.22
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.991

> <PUBCHEM_SHAPE_VOLUME>
315.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$