25210304
  -OEChem-09042104573D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.5663   -2.0032   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.2598    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.7605   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -1.0491    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    2.5771   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    3.5243    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -1.6374    1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    2.3403   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    2.7018    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    1.1420    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6117   -1.2065    0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4112    0.2573   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    0.5937   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -1.7494   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1224   -0.8900    0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3782    2.5431   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -2.1310    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.9823   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -2.4899   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -1.1286   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.0217   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.9470    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    1.2669   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.3417    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    1.4486    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.2848    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.6141    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.3196   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    0.7105   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    1.1745    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.7882    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.2272   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    1.7392    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -2.1454   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -1.9924    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    3.4856   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.9779   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -3.1193   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -0.1541   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -1.8002    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    0.4689    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.0244   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    2.6328    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25210304

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.34
11 0.28
14 0.28
15 0.28
16 0.66
17 0.71
18 -0.14
19 -0.18
2 -0.68
20 0.03
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
43 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 5 6 16 anion
6 10 11 12 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0180ADC000000002

> <PUBCHEM_MMFF94_ENERGY>
67.0227

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.127

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410288112355089293
10670039 82 18263376918382721908
11135609 187 17617371123567025045
11370993 70 18411130329872685968
11715629 250 18412827954003210030
12403260 363 18338222843611861234
12403814 3 18413111658616320147
12422481 6 18119558486830268505
12596602 18 17023179491855655880
12978246 48 18410572894562359824
13122387 1 18339364067677426212
13140716 1 18047758379637964426
13224815 77 18409730646879940562
13583140 156 17753337473991476875
14223421 5 18336270041856124751
14251751 93 18337105674861633800
14251764 38 18410290281519724392
14466204 15 18338227160370505274
14790565 3 18054513513608920377
17349148 13 18114460158079298430
17492 89 18411700950221759191
192875 21 18263072366013615596
19930381 70 18194122039006842345
20715895 44 18263352604266988117
21095088 737 18267004099515060005
21623110 236 18341899593262397937
21652331 79 18411420626543463075
21864079 5 18338229375750729258
22113638 7 17977100493998472372
22749437 52 18411135792912863420
22907989 373 17631151040657094335
23227448 37 18337951191087953511
23559900 14 18196087742369790415
350125 39 18339086999009490038
392239 28 18041858301833734699
474 4 18334859445826545410
5081480 168 16912874071279553526
508706 21 18042123154774897277
5281201 14 18201447913358433422
6287921 2 18410867550740961246
6328613 192 18261116331466790708
7808743 9 18052535771278685200
7832392 63 18122064200140129894
9709674 26 18411142420010757326
9981440 41 18266171919658378602

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
9.5
3.73
1.19
3
1.35
0.06
2.32
1.3
0.12
-0.43
-0.61
0.02
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.006

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$