43600053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 11 13 8 13 24 11 14 26 17 33 34 7 8 10 9 11 12 13 22 15 23 16 25 17 18 16 27 28 19 20 29 21 30 21 31 32 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.6152 -3.0367 -3.6036 1.262 2.8353 -1.9644 -1.0098 -3.2556 -1.3706 -1.6544 0.3727 -4.2119 -2.7366 2.6634 -2.6091 -3.8851 3.4321 3.2733 4.8108 4.6521 5.4208 -0.6881 -0.6677 -4.5455 -5.2096 0.8701 -2.3531 -4.623 2.7524 5.4221 5.1285 6.4943 3.4168 1.8425 -0.3448 -3.3792 -1.1515 -0.2382 -0.0028 0.5336 -0.5566 0.1982 -1.8352 1.8892 -0.369 1.1849 -2.1979 -0.0453 2.8776 2.5264 0.0697 0.0293 0.2593 0.2187 0.3337 -2.6608 2.1971 -1.3621 0.9186 -0.2836 3.9244 3.2975 -0.0498 0.3506 0.2769 0.4813 0.0839 -0.1389 -2.1245 0.3503 0.4165 0.1374 2.5041 -0.2057 -0.4594 0.2323 -0.2742 -0.3769 -0.9198 0.4922 0.1897 0.0673 -0.1175 0.3161 1.2254 -1.185 1.1314 -1.279 -0.1208 -0.4536 -0.7144 0.7342 0.831 1.0731 -0.2552 0.5164 -2.128 2.0258 -2.2535 -0.1941 3.3278 2.6193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029948B500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341603803465729354 10366900 7 18201710765082148015 10411042 1 18050573147176212495 11265709 11 18193559098197607347 11545043 162 18273218616708255874 11595378 159 17968095283192347564 11725454 13 17774714260536073031 12107183 9 17901096418042650378 12236239 1 17603588542700134503 12390115 104 18128832837076794825 12403259 415 17632859728480720056 12596602 18 17458635513826653945 12616971 3 17095523998477985604 12633257 1 18408322172506157200 12788726 201 18043262437963922995 13140716 1 18266750267190264177 13583140 156 17989481935752102734 13675066 3 17988925595932262942 14178342 30 18334298664557516574 14341114 328 17967535666634733896 14420673 8 18047188545364294418 15042514 8 18336275634462999131 15806764 133 17703237312070532872 17844677 252 18340212981211911720 18186145 218 16200423663753239428 18219364 16 16988840613790286818 18915476 22 16916237558921708855 19862831 5 13470396747602302540 200 152 16153697756704430110 20511986 3 17458334239156314093 20645477 70 14634857657392810538 21033648 144 15123212382646929168 21033648 29 17489576871002464160 21065201 7 18413674612796273326 21650355 55 18337672048373663591 21792961 116 17703804600636911308 22224240 67 18270692961680623081 23402539 116 18342451578454501999 23493267 7 18342738477325755530 23557571 272 18200889430059600125 23559900 14 18270132205901420326 474 4 16952267644963962404 573450 72 18260261962801041010 602551 16 18410856590184855522 6049 1 17846499278990995480 633830 44 14117254900526987454 7097593 13 18042393647815754418 7808743 9 18409733941463020676 90316 7 17968373459792716805 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 10.5 2.52 1.4 9.5 0.58 -0.23 -2.63 -1.73 -5.18 -0.17 1.84 0.01 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.222 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 15 11 19 18 12 14 16 3 17 4 20 13 1 7 8 10 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 -0.15 11 0.62 12 -0.15 13 0.62 14 0.12 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.37 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.55 5 -0.9 6 0.03 7 -0.01 8 0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 14 17 18 19 20 21 rings 6 3 6 7 8 9 13 rings 6 6 8 10 12 15 16 rings 21 0 0 0 0 0 0 0 1 4