28712472
  -OEChem-04232419373D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.2351    0.2818    1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.2095   -0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.1190    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    1.1991   -0.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.2042   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    0.1610   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.4984    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.3318    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.7857    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.5536    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.4739   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.4196    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    1.8400   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    0.8934    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.7115   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.4797    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    0.1833   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.3212    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -1.1251   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.5615   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -2.5287    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.4588    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.6539   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    2.2244   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -1.1471    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489    2.8623   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.1787    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.5064   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.6336    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -2.7884    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.4130   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.1034   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    2.1427    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28712472

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.16
2 -0.73
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.4
31 0.4
32 0.15
33 0.15
4 -0.62
5 0.2
6 -0.14
7 0.44
8 0.57
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 10 15 16 17 18 rings
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
01B61E1800000001

> <PUBCHEM_MMFF94_ENERGY>
51.8131

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187919544065385157
10498660 4 18411417293849496360
11405975 8 18262231110674909258
11595378 159 16950835916887800821
11796584 16 9871745784712014965
12390115 104 18270128894661151441
12596602 18 16153430562251600113
12730499 353 18342465841819520854
12916754 54 9367051290609765391
13897977 58 18333453132010560205
14341114 328 17312821589228927916
14528608 73 18202275913990168925
14848160 23 11169911701553239820
15239154 128 18410572859991559761
15788980 27 11024107659269203893
16752209 62 15769496417659055834
17349148 13 14056723426310563218
17844677 252 18413396431626890552
17857418 61 10735880547398418100
17870717 6 10159702425665775697
18186145 218 17775278378852571114
20374829 77 11240001148318196116
20645477 56 18408604730325751351
20645477 70 17203334381893630358
21150785 3 16200140032634582285
21652331 79 18410853239709658845
22289505 5 17989488498767995168
23402539 116 16008743632613996479
23402655 69 17704070712009259980
23403322 49 8934995984503510805
23557571 272 18410303505396539663
23559900 14 18125715686735482890
2916195 48 18271236248883190992
300161 21 18040428880713803455
32948 21 13398631636484145290
34797466 226 18201446899423963061
351380 180 9079112250410520587
3545911 37 18410858741499019804
5104073 3 18187365368339714467
542803 24 18410857646266515468
633830 44 18272080604708672446
6442390 28 18333733546173092338
77779 3 18409729530235935735
90127 26 18272936028701746666
960060 61 13758074121504039136

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
12.82
1.66
1.05
3
0.04
0.01
-4.31
-0.08
-0.77
-0.08
0.63
-0.1
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.913

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$