71821964
  -OEChem-04242410203D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.5102   -0.7896    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -2.0396   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.6294   -0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.7121    0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    1.8674   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.8781   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.6041   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.0878    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.2409    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    1.2019   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.1066   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -1.2992    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -1.1107    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.8080    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.3232   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.2420    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -0.4565    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    0.5336    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.1015   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.7315   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    1.8814   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    2.7458   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.8760   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.3089   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    2.1808    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    0.6472   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -1.8648    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -1.5223    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -2.7555    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    2.0723    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -1.1842    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    0.7115    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.8532   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71821964

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.32
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.24
16 -0.3
17 -0.15
18 -0.15
19 0.59
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.06
4 0.05
5 0.3
6 0.14
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 cation
5 3 5 6 7 8 rings
5 4 15 16 17 18 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0447EA8C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8815

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342457045393741015
11471102 20 17967819353614268176
11578080 2 18125691621933795681
11796584 16 16773528681099756310
12107183 9 17688877432017927432
12236239 1 18413673513073376153
12403259 415 16370725945700095061
12553582 1 18187359896704391914
12616971 3 18410014342465376636
12633257 1 17346323717359797289
13167823 11 18413390938289638554
13760787 5 18260831509460225717
13862211 1 17968374547136581554
14386348 63 16587748633259378609
15375462 189 18411702092719281656
15537594 2 18408893927353194374
15788980 27 18113616768114712140
15806764 133 15864070983536885669
15961568 22 13335600032573828182
16988056 13 11180514155158500383
17349148 13 18260260854720454554
17357779 13 17095794464957826980
1813 80 18188503371364072820
18186145 218 16660078906049242977
19050596 39 18342460343691299625
200 152 18334855017456540577
20281475 54 18412821417083681679
20645477 70 17676490562142922160
21033648 29 16732974358038752893
21065201 7 16916797278896043349
21267235 1 18115317678939573130
2255824 54 18261399996206974244
22646028 1 18413105060939736032
23402539 116 18259981540064918028
23503953 91 18060701675885262761
235170 7 15430038734023250418
23557571 272 16056613010143966768
23559900 14 17822579407776651720
23596394 208 15936399010159022346
23598288 3 18339923719407018861
23598291 2 18412543249131543109
312423 11 18341333413182216639
3268164 11 13984658179163360947
351380 3 18408888408446910258
5104073 3 18408891749604497825
5281201 14 16370729227234379582
573450 72 18060699498489661959
5924683 9 16773502357171267927
602551 16 17203603826324053390
633830 44 17530682095779268737
7064713 232 17917423186093639502
9981440 41 17402605745616258048

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
10.66
1.86
1.31
0.8
0.09
0.34
-2.53
-1.15
-1.14
0.38
1.6
-0.35
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.229

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$