45758992 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 44 45 46 47 48 49 50 16 8 8 8 8 7 7 6 6 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 11 11 12 12 12 15 15 16 16 17 18 18 19 19 20 21 22 23 24 24 25 26 26 26 27 27 27 28 28 28 13 17 20 26 21 27 22 28 14 9 14 33 10 13 10 14 29 30 11 31 32 17 16 19 13 15 18 20 34 22 35 36 23 37 24 38 21 23 25 39 25 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.3103 2.5221 4.9565 0.4542 -4.0284 -3.6946 -0.9908 -3.3421 -4.0234 -1.9127 -2.817 1.4343 0.2132 -3.7259 1.3936 -1.7284 -1.3971 2.6561 -2.7842 2.5746 3.7962 -0.6071 3.8369 -1.6628 -0.5743 2.6255 6.1617 0.3536 -3.6194 -3.966 -4.4519 -4.8 -3.4106 0.4499 -1.8081 -1.9211 2.7542 -3.6244 4.7483 -1.6373 0.2933 1.7741 3.5627 2.6176 6.3541 6.1718 6.9837 0.2706 -0.4571 1.2874 -4.1349 1.7845 0.5327 2.8419 -1.0277 -0.2733 -1.9306 -2.6246 1.1115 -2.9584 1.9145 -1.6655 -2.4336 -1.237 -0.2953 2.0056 -4.2237 -2.2935 2.5688 0.4469 -0.1811 2.7512 -1.5512 3.3142 3.4053 2.1908 -0.1855 2.148 -2.7112 -3.3468 1.5201 1.1602 -0.5354 0.203 1.4823 -5.1669 -3.3493 2.5062 -2.1034 3.8243 3.9926 1.8147 1.835 3.2835 -0.9403 -0.6081 0.5362 1.0658 2.5468 2.3242 0.2089 0.5499 0.0674 -1.4699 1.4135 -0.7564 -0.1527 -0.2719 -0.5116 -0.1137 -0.1192 0.0233 0.0068 0.2416 0.2811 -0.9867 0.0742 -0.219 1.1122 0.297 0.0548 -0.6225 -0.2033 1.4764 0.609 1.9132 -0.1898 -2.7126 -1.3295 0.2695 -1.4336 0.2602 -1.6959 0.4856 -1.9338 0.1372 -0.4527 1.7986 -0.4058 2.4349 0.8959 2.489 2.353 1.9475 0.5802 -1.2003 -0.1393 -2.5652 -3.3317 -3.2566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BA3A1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18196661692071794056 10454371 7 18339095877836292732 10675989 125 17039214425332264517 1100329 8 18266181815215139359 11014199 57 17905611351799291570 11135609 187 18121206590283417693 11513181 2 17769095988394505702 12038231 1 18339359643797353163 12633257 1 17763740988446266329 12645989 146 18128817636971555566 13122387 1 17330270568115476915 13140716 1 18338506470061271323 13402501 40 18411698777057120595 13773456 30 17323211746436408316 138480 1 16537923933023600291 14081887 123 18341602746049050097 14251757 5 18264783227760853486 14765038 42 17986690189460504152 14931854 50 18270109111503476037 15297060 5 18271253720161083824 16067690 210 15336572411646848521 18336668 15 18042404797234337429 19591789 44 18122624947023261062 19930381 70 16537920634895321225 20764821 26 18412535522506496001 20775438 99 16759678407908416319 20905425 154 17473552820372467181 21796203 349 17829371112333817649 238 59 17034974747434044149 2818148 4 17541960010195006995 3052486 1 18333741208410046870 35225 105 18123163759012078783 392239 28 18271803557611356336 469060 322 16950286195454490695 484989 97 18118112796786287967 57091435 65 17471862870789539395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.64 8.36 5.82 1.38 7.5 2.7 0.42 -0.27 -0.56 -3.18 -0.54 -0.26 -1.55 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.161 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.6 Conformer RMSD 7 2010.05.05 1.4 Diverse Conformer ID List 6 2012.02.08 1 10 4 54 6 37 70 23 65 5 64 55 19 75 61 35 12 7 44 62 56 67 11 38 49 77 33 59 20 24 9 72 40 29 28 16 68 60 51 66 41 18 63 15 57 14 3 76 71 13 39 8 31 74 34 45 52 21 17 43 69 30 27 26 58 2 25 36 42 46 50 22 32 73 53 48 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.05 11 -0.14 12 0.05 13 0.33 14 0.57 15 -0.15 16 -0.15 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.73 7 -0.57 8 0.24 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 10 13 17 rings 6 11 16 19 22 24 25 rings 6 12 15 18 20 21 23 rings 28 0 0 0 0 0 0 0 1 2