22069
  -OEChem-04172420543D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.5796   -2.0618   -3.0372 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.6742    1.3716 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    3.4251   -1.0454 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -1.8141   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6787   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651    1.1696   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    2.1462    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    1.1662    1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.6423    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.8499    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4750   -0.9575    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -1.2839   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.9140    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.5360   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -1.5753   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -1.2055    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.2275   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.8212   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.4744   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.1474    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.1459    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    1.4759   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.1657    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -1.2553    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.9740    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.4890    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.3135   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.6576    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.1808    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.9721    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574    0.5492    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    0.7164   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -2.1760    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.9324   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    1.7482    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22069

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.66
18 0.08
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 0.08
23 0.08
27 0.15
28 0.15
29 0.15
3 -0.08
30 0.36
31 0.36
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.17
5 -0.65
6 -0.57
7 -0.53
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 5 6 17 anion
6 11 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000563500000001

> <PUBCHEM_MMFF94_ENERGY>
63.7286

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17489590077752729119
11089746 13 18040709251942090571
11370993 144 17603584175150924298
11640471 11 18058179499675455462
12403259 118 18341335577745760459
12596602 18 14707223127070673205
12633257 1 17095803347071448672
12670546 177 13758353366759655842
12788726 201 17556291001559732662
13103583 49 13334745596364571709
13149001 5 16199571623746274211
13402501 40 18114175298837553805
13544653 18 8718824276073561291
13583140 156 18113622261863479651
14178342 30 16660661677788867843
14251758 9 18411700959512482130
14251764 30 13912320153799142216
14251764 38 18335426750903549005
14466204 15 18114456756681335160
15163728 17 17774183248228528949
15188451 53 15792307002654594651
15209294 21 17385725773061114731
15238133 3 18040442083754475412
15295992 7 17967539007733811344
1813 80 13840272484908882775
200 152 8935002572550975662
20511986 3 18058714914915283018
20715895 44 18269559351542534353
21033648 29 17095802114827337317
21033650 10 15625405470299289664
21054139 6 9655578505121022824
21315763 76 18410852144899238809
21475661 188 18113616781279500909
21864079 5 18193565690587005908
23227448 37 18335423508334388247
235170 7 13398636008882438577
23557571 272 15409224030164647254
23559900 14 18200044936490080310
2838139 119 18410284788303999693
312425 83 13110147243160702960
33382 64 15068890920856668658
351380 180 18260266339393808069
351380 3 11819278866533835656
392239 28 17822585949396868345
465052 167 11963403950525545569
474 4 18408609183668955643
5104073 3 18261669393851492282
57724786 102 17968659445133635788
6086070 43 17678150820126477671
7970288 3 12324239494427893328

> <PUBCHEM_SHAPE_MULTIPOLES>
480.68
12.89
2.94
2.05
0.63
2.05
-1.04
5.96
5.71
1.13
-1.73
-1.22
-0.96
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.029

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$