25808834
  -OEChem-04262411433D

 62 65  0     1  0  0  0  0  0999 V2000
   -3.1142    0.0321    3.0651 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.3554    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -0.5935    0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -2.0450   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320   -1.6276   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.9733   -0.8465 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.2394    1.9708   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.0763    1.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -1.1006    2.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -0.3406   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    1.8489   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.1760    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.7840   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    0.9547    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.3141    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.4190   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    2.3427    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    0.0391    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    2.4352   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    1.3908   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.8928   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    1.3508   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0507    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.2330   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -0.2613    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.1385   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    1.5602    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -0.8646   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    0.5570    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.6554   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812   -1.9529    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -2.1781   -2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1164   -1.3333   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.4770   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.7964    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.9712   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.3905   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    2.8293   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.7330   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.0414   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    2.8379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.1823    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.4681    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.8593    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    3.4136   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    2.4089   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    2.4160   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.6591   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.8119    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -2.2701   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.0338   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942    2.4999    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    0.7893    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -2.0383    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -2.2364   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -2.6313    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -3.1772   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -2.1271   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -1.4600   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -2.2151   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5967   -0.5001   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0677   -1.1725    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 15  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  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 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25808834

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.38
10 0.64
11 0.87
12 -0.12
13 0.65
14 0.21
15 0.62
16 -0.14
17 0.3
18 0.5
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 0.08
31 0.28
32 0.28
33 0.28
34 0.45
4 -0.36
41 0.4
44 0.37
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.96
7 -0.87
8 -0.47
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 9 donor
6 16 20 21 23 24 25 rings
6 22 26 27 28 29 30 rings
6 6 7 10 11 12 14 rings
6 8 9 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0189CFC200000001

> <PUBCHEM_MMFF94_ENERGY>
119.1423

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.134

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14476961169083723204
10165383 225 16225764100334538473
10554248 39 17530976782813899910
10674148 151 18413389835601479841
11135926 11 18262233322972924103
11443803 9 18197224638263700433
11991303 11 15719686449192615731
12128747 34 13046210655091292784
12838863 1 18186516592929607250
13165053 103 18114181912723465963
13914758 101 18334576815809230024
14068700 675 18411420617764300101
14279260 333 18040990696627339318
15142383 8 14273454791377054348
15183329 4 16732982024987723564
15328829 1 18335409163128152730
15461852 350 18343869905641491684
20105231 36 18188778379487047267
21344244 246 17894908494939460146
23559900 14 17489297611938994161
23569917 315 18041005033423963658
23576562 1 14707788323239262871
2838139 119 16805042917360478069
335352 9 17676212364748601742
3383291 50 17967818262360389906
4015057 19 18187932841010560844
4353968 344 17968651618911834476
5104073 3 15481843272843910766
5326457 24 18130792205167211582
59755656 520 17312823796953057115
6086070 43 16443350918114131528
77296 10 18130792205472822398
9862886 166 17203891876800495183

> <PUBCHEM_SHAPE_MULTIPOLES>
639.57
22.23
2.35
1.99
27
0
1
-9.17
-1.36
-1.28
-0.36
-1.17
-0.47
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1354.821

> <PUBCHEM_SHAPE_VOLUME>
360.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$