5311346
  -OEChem-05102408593D

 37 39  0     1  0  0  0  0  0999 V2000
    0.0976   -1.9508   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.1566   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -1.2622   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.2344    0.2205 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9940    0.2912   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0678   -0.6841    0.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4926   -1.5799   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    1.6696    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.1292    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.6315   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.5092    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    1.2491   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    0.0801    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -0.9645    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.7720   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.4385   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.9745   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    0.9283   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.3430   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.8185    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -2.0681   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.5224   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.6630    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    2.4216    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.7453   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.6315    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -3.4727   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7043    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.0164    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -0.9031   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.0320    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.8386   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    1.0568   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    1.9811    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    0.5636    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    1.3433   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -2.1746    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.27
11 0.28
12 0.08
14 -0.15
15 -0.15
16 0.08
18 -0.15
2 -0.36
3 -0.53
31 0.15
32 0.15
36 0.15
37 0.45
4 -0.81
5 0.27
6 0.42
7 0.27
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
6 1 4 5 6 7 11 rings
6 2 5 6 8 9 12 rings
6 9 12 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00510B7200000001

> <PUBCHEM_MMFF94_ENERGY>
44.0812

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545884193049434274
10608611 8 18265049133180448485
10967382 1 18411136961117477251
11132069 177 18408603630265731160
11578080 2 17024856061876854702
11806522 49 18410855481993466439
12236239 1 17821725044692824616
12403259 415 18272644680065143448
12839892 36 18265595633715477946
13140716 1 18123195872604078003
13214271 11 18410853265705841871
13380535 76 18335423456684199338
13862211 1 18411412951315715706
14787075 74 18341330088851051576
14790565 3 18339650035142618224
15196674 1 18410856512469151766
15536298 74 18270120102472504966
16945 1 18335434464669249283
19591789 44 18267584804383000594
200 152 18131349713117097185
20510252 161 18271246023484958217
20645477 70 18200592467220284839
21267235 1 18410864290681331051
21501502 16 18195245520857406659
221490 88 18266748982352165846
2334 1 17690562313686929803
23366157 5 17898297100209563058
23402539 116 18412820313646306526
23402655 69 18341888537889931877
23557571 272 18272941517859803116
23559900 14 17980190890698853066
2748010 2 18339360739050923943
2871803 45 18409728430697914871
296302 2 18409450254319183041
3312278 4 18341050722856504561
34934 24 18338511946286615029
474229 33 18410855482125393646
5104073 3 18337674100803347739
57003041 33 18335698355733436694
58051976 378 18411700959095829036
7364860 26 18197215837458322630
9709674 26 18336835203480735810

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
9.55
2.22
0.65
5.91
0.47
-0.01
-1.51
0.68
-0.15
0.04
0.06
-0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.632

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$