5226097
  -OEChem-10221920573D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.1766   -0.5277   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -3.6678    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -3.6376   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.5633   -0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.1462    0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -0.3370    0.3937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4684    1.1338    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    1.6917    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    0.4702   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.6654   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.5574   -0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2519   -0.7461    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.7407    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -3.0439    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.3193   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.4999    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.6930   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.8736    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    3.4701   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.9769    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    1.6971    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.2176    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    2.4735    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    2.1172   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    0.2092    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    0.6147   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.4941   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -1.4097   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.2513    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.9475    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.0801    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.7217   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.0469    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    3.1574   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    3.4784    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    4.5396   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -4.6215    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5226097

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.57
11 0.36
12 0.14
13 -0.14
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
27 0.36
29 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.9
5 -0.73
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 14 anion
5 4 6 7 8 9 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
004FBE7100000001

> <PUBCHEM_MMFF94_ENERGY>
35.5747

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17903389182800989916
104564 63 17333088624944097926
10498660 4 18121779701722909021
10871710 139 17473858046782490958
12035759 4 17833300548422539524
12173636 292 17978227484811066829
12788726 201 16964069965641797170
13009979 54 17557996043461714579
13764800 53 17686057597019844456
138480 1 18266459802214311944
14178000 15 18123186809890656751
17134986 127 18265053711584028524
17357779 13 17405970874030014548
20465049 17 18269296666720267333
20510252 161 17764033862329477539
20559304 39 18342452604218163649
20645476 183 18120091946672870144
20671657 1 18342457028081938077
21041028 32 17978223868564745358
21524375 3 18271247251829566094
21665062 11 18051706451252622249
2255824 54 18410294666391254623
22802520 49 17336768067866722080
23419403 2 16763055656366285490
23558518 356 18120923164964137202
23559900 14 18338789019217610331
238 59 18337392737706860699
2637199 183 18267881638194871660
350125 39 18120377815744016122
474 4 18408601483177592097
549884 4 17845099647622877112
6442390 28 17978243968953778947
7364860 26 18340205193871922511
7808743 9 17614848847487052964
81228 2 17330565241358136858
84936 182 18341612646112347025

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
6
4.51
1.06
7.11
2.99
-0.1
-3.58
-0.81
-4.04
0.32
-0.26
-0.31
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.094

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$