2041056 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 37 38 39 40 41 42 43 8 8 8 8 7 6 6 6 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 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 19 20 20 21 22 22 23 23 24 13 19 14 39 18 21 24 6 7 11 8 25 26 9 27 28 10 29 30 10 31 32 33 34 12 35 36 13 14 15 16 17 18 17 37 38 19 20 21 40 22 23 41 24 42 43 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 19 1 18 20 21 40 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 37 38 39 40 41 42 43 -0.1467 4.4091 0.4491 -2.7825 0.535 0.9635 0.0326 -0.1894 -1.1506 -0.7861 1.6348 2.119 1.225 3.478 1.6706 3.9208 3.0089 0.4907 -0.6252 -1.9164 -3.0019 -4.3311 -4.9965 -4.0107 1.3087 1.7984 0.8261 -0.3058 -0.9691 0.1656 -1.478 -1.9978 -0.0592 -1.6731 1.2987 2.4513 4.9848 3.3464 5.2976 -2.1835 -4.7839 -6.0612 -4.0176 0.6713 -0.885 3.9271 0.0871 -2.0715 -2.2635 -3.3254 -2.7718 -3.8686 -4.0547 -1.5409 -0.2127 0.7615 0.0521 1.992 1.2994 2.2926 2.7977 1.8926 2.2119 1.3427 1.6395 0.4709 -0.4443 -1.3334 -2.9755 -4.0831 -3.1497 -2.0017 -2.951 -4.8246 -3.1759 -4.8705 -4.3434 -1.38 -2.2723 1.5026 3.2519 -0.5215 3.1991 2.5697 0.3149 -1.4621 -0.308 -0.8242 0.9502 -0.5404 -0.3192 1.0734 -0.8982 1.9405 -0.0956 1.3729 -1.1245 -0.6067 -0.249 -0.4813 0.2304 0.0047 0.3695 0.5185 0.1514 0.2505 -0.1023 -0.0476 -0.4887 -0.7763 1.5361 1.1264 -0.9406 -1.9266 2.0026 2.9616 -0.5194 -0.1764 1.4692 1.9471 -2.1574 -1.1689 0.1015 0.7432 -0.6685 0.621 0.2664 -0.5848 -1.1382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001F24E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.4117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18194420900940232454 10688039 33 17322390858101196187 108634 29 18267309905112470998 10906281 52 18199767949959604012 10967382 1 18342174483700965196 1100329 8 18336254691980904986 11387372 6 18044907166606013210 11578080 2 16484432091174157010 12156800 1 17765678658641745547 12293681 25 17914087285422410494 12553582 1 17186442339731831743 13004483 165 16024777449625091531 13140716 1 18267869384621423809 13402501 40 18191314969205952243 138480 1 17762617292079478439 14178342 30 17837199377873768520 14787075 74 18413389834805193420 15183329 4 18057301927016630125 16110190 28 12710141168588343179 17134984 74 18194934493155063223 17909252 39 17486222110803095542 19591789 44 18412543189091690948 20028762 73 18129654201942496998 20567600 347 18187365394130779131 20905425 154 17910674267763248644 21197605 99 17908993450257433543 21421861 104 17832995944588419617 22182313 1 17840887470844273820 22393880 68 18338790114159750285 23558518 356 17759509358901234885 23559900 14 17765988398682146732 238 59 18335709295405562339 2748010 2 17405424893719694012 283562 15 18197221352170216984 2871803 45 18339920424760966589 3383291 50 18265613174831900306 34934 24 18200026219048588525 4409770 3 17904527061904741910 5171179 24 17409929563094614808 5283268 108 17397556775494435187 563151 40 17480903777465240196 7097593 13 17329715314479861961 81228 2 17467061277910101371 9709674 26 18125439958471837677 9981440 41 16836253886144109585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 6.96 5.26 1.15 4.06 3.81 0.32 -3.74 -2 0.6 1.91 -0.08 0.93 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 15 2 13 16 4 12 3 11 7 8 5 6 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.16 11 0.41 12 -0.14 13 0.08 14 0.08 15 0.09 16 -0.15 17 -0.15 18 0.47 19 0.09 2 -0.53 20 -0.11 21 0.09 22 -0.15 23 -0.15 24 -0.01 3 -0.57 37 0.15 38 0.15 39 0.45 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.81 6 0.27 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 13 15 18 19 rings 5 4 21 22 23 24 rings 6 12 13 14 15 16 17 rings 6 5 6 7 8 9 10 rings 24 0 0 0 1 1 0 0 1 5