45667927
  -OEChem-04242413233D

 46 49  0     1  0  0  0  0  0999 V2000
    1.1484   -3.1868   -1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -4.2416    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.5818    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    0.2286   -0.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.6191   -0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    1.7840    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    3.5917   -0.9941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.3985   -1.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.4717    0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3315   -1.1842   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -2.0082   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    1.0042    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -2.9282   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -2.1590   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    3.3201    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.5305    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.6238    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -3.3972    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.3121   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    1.7930   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -4.0192   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.4822    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.5983   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.7824    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.0232    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    2.0930   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    0.2416    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    2.8431   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -1.4218   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.4057   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.6687   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.6894   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    3.2485    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    4.3740    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.9935    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.5026    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -3.8731    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -3.5408   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -4.9887   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.1717    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    3.6245   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -1.0471    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    2.7298   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -0.2229   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    1.0345    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.5071    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45667927

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.44
11 -0.14
12 0.57
13 0.08
14 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.46
2 -0.36
20 0.05
21 0.56
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.14
3 -0.57
31 0.37
32 0.15
36 0.15
37 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.58
6 -0.71
7 -0.42
8 -0.23
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 8 19 cation
5 1 2 13 16 21 rings
5 5 6 7 8 19 rings
6 11 13 14 16 17 18 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02B8D65700000001

> <PUBCHEM_MMFF94_ENERGY>
55.7476

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17330274382415973730
11513181 2 17988357079396038318
12038231 1 18266175041629713942
12553582 1 17547008993053206742
12788726 201 18199192977896706109
13122387 1 18411136960906487222
13140716 1 18196378232935977537
138480 1 17546446674233144034
14081887 123 17767950297046851800
14251757 5 18048612704979059796
14279260 333 17895462731622277250
14363568 33 17619080433960319185
14647877 51 18125159330195028054
14725015 67 18266731579482045899
14866123 147 18410285896716837418
16120349 306 18339631270382451736
16719943 64 18409722989522983450
20764821 26 17616241490779629526
21344244 246 18266442249616650525
22113638 7 18050835912625892527
238918 7 18273497884098306374
3027735 51 18341321254361832117
338550 245 18336549314168740414
5265222 85 18337967756761808364
532947 4 18122342381140752997
57091435 65 18120938300264851282

> <PUBCHEM_SHAPE_MULTIPOLES>
513.13
7.79
6.61
1.17
9.26
2.56
-0.02
-2.62
-1.67
-3.13
0.03
-0.64
0.24
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.002

> <PUBCHEM_SHAPE_VOLUME>
281.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$