53481944 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 16 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 13 13 14 17 17 17 18 18 19 19 20 20 21 21 22 8 12 15 16 7 15 24 16 17 30 20 36 37 8 10 13 10 14 16 23 12 15 18 19 14 25 26 20 27 28 21 29 22 31 32 33 22 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 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 35 36 37 2.3725 3.3495 -3.7301 1.3206 -4.1915 -7.2087 0.4016 0.7345 -1.9503 -0.951 3.2967 3.2444 -0.2808 -1.6136 2.6661 -3.3403 -5.5912 4.0259 3.9191 -5.7934 4.6866 4.6333 -1.217 0.9133 -0.0482 -2.3576 -6.1063 -5.9872 4.0826 -3.8212 3.8966 -5.4008 -5.2435 5.2441 5.1493 -7.7242 -7.3328 0.68 -2.7096 -1.6102 -1.7808 0.6621 0.4701 -0.7968 0.3532 -0.1638 -1.0595 -0.3943 0.7119 1.2469 0.9957 -1.6985 -0.4403 0.5525 -0.3178 1.888 0.5919 0.858 1.9614 -1.9649 -2.6995 2.1394 1.7063 1.3896 -0.3792 -1.1695 1.6036 2.7632 1.529 -0.2262 0.9105 2.8784 1.2457 0.5506 -1.9452 0.32 -0.2072 -0.1682 -0.2301 1.9452 -0.5935 -1.3232 -0.695 -0.3161 0.4461 -0.4043 -1.7048 -1.3814 0.1451 -0.37 0.1132 1.6439 -0.0441 1.6209 1.9964 1.152 0.2278 -0.0063 -2.2826 -1.7286 -0.3709 -0.3066 2.3181 -0.3026 -0.6901 2.0319 2.0993 2.9268 1.4211 1.5312 2.9536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 033011D800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6293 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 11527955525666268153 10498660 4 14476954636037597818 10670039 82 14620527726089144186 11796584 16 14057263282309184457 12422481 6 18114462258719122773 12596602 18 18273220790193849451 12633257 1 18265034981474302296 12661589 4 13552341245362284953 12778500 126 17774726368449858858 13533116 47 18339930307554483003 13675066 3 17967250875900702829 13955234 65 17916877798282935551 14251751 18 14418129634591610425 14251764 75 18122911103409505136 14341114 328 18130218350048913736 14528608 73 13183019610165310433 14739800 52 17632569444373066201 14931854 50 11743568734098453272 15183329 4 8862947165437131803 15188451 53 14562521899523858361 15210252 30 15410608220640423994 15238133 3 17203601588983565914 15475509 84 18127407839604744728 16752209 62 10591501515365943510 1813 80 16153431627582480815 19377110 9 18338801234141497227 19784866 240 13696138558180435808 1979834 28 18261401026708922751 19862831 5 11383839319915213270 20567600 247 12540690427435148945 20642791 268 18339923826364476765 20775438 99 7852703717740841097 21475661 188 17489018387514772688 21637258 2 13984660378339266145 21792934 111 18187927223857566605 22182313 1 17823962468618046214 22393880 68 12103836857049175621 23559900 14 18040437646821695918 23569914 152 9796645761049728641 2838139 119 16415477121597673049 3004659 81 12324240555157688152 3060560 45 10375871887938826676 33382 64 14129059210097486345 3472631 163 17274821376535815737 465052 167 16588023515651193672 5104073 3 18411136948491571459 59682541 52 9799698082257978993 633830 44 17346595270397617006 7064713 232 18338789121690163910 960060 61 10375870813916986306 9777508 108 17684358465182818197 9841814 1 16443067201227627548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.92 13.33 1.92 1.85 20.91 0.65 0.75 -1.84 11.01 -2.16 -0.34 -0.1 -0.55 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 7 8 13 12 11 9 4 6 5 10 2 14 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 -0.15 11 0.09 12 0.1 13 -0.15 14 -0.15 15 0.54 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.27 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 34 0.15 35 0.15 36 0.36 37 0.36 4 -0.55 5 -0.73 6 -0.99 7 0.12 8 0.1 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 18 19 21 22 rings 6 7 8 9 10 13 14 rings 7 1 4 7 8 11 12 15 rings 22 0 0 0 0 0 0 0 1 4