21600854
  -OEChem-04232410233D

 48 51  0     1  0  0  0  0  0999 V2000
    0.3964    1.8685    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -1.2659   -0.7673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -3.5314   -0.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -4.1778   -0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    2.4370   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    0.9678   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    2.6108    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.2624    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.0364   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.7236    0.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3576    1.6049    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    3.3417   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    2.8523   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -2.0591    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.2205   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -3.3090    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.2494    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -3.7819    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.0095    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.4667    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    1.0568   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    0.3097    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.4903   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    0.7431    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.3335   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.7517    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    0.8108   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    3.6166    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    2.4926    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -0.8231    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    4.3970   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    3.0946    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    3.2328   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.9026   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.7388   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    2.2546   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1413   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -3.9862   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -5.1031   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -2.9929    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -4.6124    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -4.1294    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.1338    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    1.2193   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -0.1493    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    1.9545   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550    0.6210    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    1.6720   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  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 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21600854

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
2
10
6
12
4
3
9
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.41
11 0.49
14 -0.12
15 0.49
16 -0.04
17 -0.29
18 0.14
19 -0.18
2 -0.62
20 0.03
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.45
37 0.15
38 0.4
39 0.4
4 -0.5
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
6 0.14
7 0.06
8 -0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
01499A5600000001

> <PUBCHEM_MMFF94_ENERGY>
82.1049

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18266189494226690305
10411042 1 17762905363846965378
105312 117 18192432085435221492
10675989 125 18341896247024627129
10693767 8 17844815793682801654
10871710 139 16746235821216383636
10930396 42 18046038512621694354
1100329 8 18411984650682281482
12293681 160 17845945138069019464
12730499 353 18410017641469615643
12769317 202 18411695470006136217
13009979 54 17128460805174544979
13533116 47 18272083852474107137
13583140 156 16082469233030723509
1813 80 17485651451087822551
19319366 153 18272085007039490783
2255824 54 18270114604888167595
22907989 373 17544188741237796222
23558518 356 17973158714890893210
23559900 14 18117271463815065221
238 59 18410858716035548067
283562 15 17544485154802819666
3060560 45 18410855426058807878
341906 21 16153704281187202877
46194498 28 18262796260031095629
474 4 18412263938839409169
484989 97 18267600154665363922
495365 180 18412537721535240577
5281201 14 18263926527951359101
57527585 21 15478765984527324848
6287921 2 18261119560601702629
6442390 28 18337672052436372919
7471813 234 17914607255178592331
7808743 9 17972600162878708700

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
9.61
4.89
1.33
13.6
5
0.02
-9.69
-2.33
-4.5
-0.71
0.33
-0.59
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.385

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$