13502306
  -OEChem-04252412303D

 28 28  0     1  0  0  0  0  0999 V2000
    2.8765   -0.9934    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -1.9800   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.3639    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    1.4020   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    1.0303    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.2503   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.3395   -0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -0.8338   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -0.5158   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.7602   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.5084    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    0.0734    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.0585   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.2100    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.7472    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.6952    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.7614   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.9777    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -1.0743   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.5379   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -2.5103    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    2.0740   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -1.9812    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.4464    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    2.1098   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    2.4254    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    1.7488    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.9336   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13502306

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.66
16 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.5
3 -0.36
4 -0.65
5 -0.57
6 0.06
7 0.34
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00CE076200000006

> <PUBCHEM_MMFF94_ENERGY>
41.3812

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.666

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410573973010451853
11132069 177 18408608071499097341
11543360 7 13830126221788003090
117890 112 18411699851252891649
12251169 10 18113337526526192372
12507560 40 17604420795840629774
13214271 11 18412545440118881719
13288520 33 8358262544541769985
13675066 3 16515405132086403631
13690532 89 8286198344833714765
13897977 58 18261398891846361252
14252887 29 14706922930610723928
14341114 328 17822009843599773576
14445660 50 18186522132904519566
14993402 34 14405181759866560611
15219456 202 18341901757488246999
15375358 24 18410578366461217839
17834072 32 18341615961748043124
17846911 113 18412262813964204969
19050596 39 17895191142837205288
19784866 170 18336274482815327111
204376 136 18342739615566273207
20645477 56 18410578370772035389
20645477 70 17274832289784017030
20871999 31 11887959839183685707
21119208 17 13110965331398848024
212847 35 18343864407703726360
21618674 25 18343582911062339955
21637258 2 13623823777860153257
22854114 59 18343584040300940297
22926399 37 17060339630251597907
23402539 116 18335131004055689575
23403322 49 8142098566947672592
23557571 272 18200328730526967967
23559900 14 18337967679225167278
2916195 48 17560227159018876808
296302 2 18412829075390191499
42 15 16732985301778673651
449060 50 18343026566894954191
465052 167 11098153136419253945
5104073 3 18409452453564329819
5374978 207 17603867792963082492
633830 44 18409448089904066854
7364860 26 18197219148456387718
76465 3 11098148802770638089
90316 7 17531242829471693125

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
10.09
1.67
0.92
0.75
0.19
-0.09
-5.6
-2.21
-0.41
0.09
0.72
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.566

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$