441774 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 35 36 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 19 20 21 23 23 23 8 11 12 29 18 23 14 30 19 31 20 32 22 33 10 12 11 13 14 15 16 17 13 24 21 18 25 19 26 20 27 22 22 21 28 34 35 36 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 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 35 36 0.8756 -0.3739 -4.2322 4.7268 -3.9466 5.3278 -5.4592 0.0796 2.7878 -1.3792 2.2628 0.5408 1.8637 4.1724 -2.129 -1.985 3.1154 -3.5025 -3.3583 4.4954 5.0232 -4.1171 -4.7882 2.2328 -1.6513 -1.389 2.691 6.1001 -1.2745 4.133 -3.268 4.7935 -5.7066 -5.4759 -3.9943 -5.3457 -0.8168 2.584 -0.0607 2.1 -1.0546 -2.4903 -0.8005 0.1758 0.6887 -0.0808 -0.5782 1.5746 1.7826 0.8814 0.0507 -0.4509 -1.6455 -0.1909 -0.6926 -1.4498 -0.1882 -0.5625 1.2244 2.7886 0.3391 -0.5513 -2.6235 -0.0381 2.23 2.632 -1.0938 -3.2861 -1.0448 1.5232 1.9699 1.1656 0.1308 -0.6176 2.0848 -0.3813 -2.5914 0.7138 -0.2854 -0.1543 -0.1343 -0.1892 0.1409 -0.4236 -0.4111 -0.122 0.9742 -1.3847 0.4256 0.9417 -1.4171 0.4364 0.1622 -0.254 2.3557 -0.5699 1.9072 -2.2884 0.6355 0.1716 -0.5634 -0.9332 -3.2871 0.8784 -1.1942 1.5582 2.4661 3.2944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BDAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.7579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18131632309212088930 12107183 9 17413607051099704995 12236239 1 18130788988362787167 12403259 118 14979661204922435514 12403259 415 17167865261783231314 12422481 6 18057051206949427141 12553582 1 18408888425779565454 12616971 3 18342459218673690098 12633257 1 17346600755060518784 12670546 56 17989203771794166409 13134695 92 18336260232077403220 13140716 1 17975697509188966056 13544653 18 18259704484509341396 13760787 5 18409448094230162694 13782708 43 17023194867965111643 14294032 229 16988298491241307313 14386348 63 17385722517206625483 14739800 52 16843868966718771648 15475509 84 18127984005468266680 15788980 27 18408601448422162911 17349148 13 17988358264759012383 17357779 13 18040703762678552804 17844677 252 18187083936096515452 1813 80 18339091410268107180 18785283 64 17170694438240562356 19489759 90 16128655241421038055 200 152 18410566284285665063 20511986 3 18130777945859568121 20645477 70 18187075157536893806 20739085 24 18263099767947564516 21033648 29 17531514469025887261 21065198 48 18273501182100010977 21065201 7 15430027747522910842 21267235 1 18408605834375335758 2297311 6 15285648681457862187 23175994 123 17821447967372430141 23402539 116 18410569552782287355 23557571 272 15338854087490602249 23559900 14 16081918253404357378 23569914 2 15695428886786424744 2871803 45 17895188875305476146 312423 11 18262245413443155132 3411729 13 16270501153640857936 341906 21 16271934787247433577 345986 75 18270955735804815504 34797466 226 15554172591935036928 46194498 28 17023463178407961631 5104073 3 18343587351646970827 5281201 14 17240201036636978286 573450 72 17561362889662643847 602551 16 16056592218243930734 7064713 232 17561359556879129942 7495541 125 16226053339794507908 77492 1 18059859510361019133 9849439 229 15980917012492831545 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.24 12.26 1.96 1.58 0.93 0.5 0.08 -3.06 2.81 2.15 -0.1 -3.12 -0.08 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.87 10 0.09 11 0.92 12 0.09 13 -0.18 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.85 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 15 16 18 19 22 rings 6 9 11 14 17 20 21 rings 23 0 0 0 0 0 0 0 1 524