54207181 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 8 8 8 8 7 6 6 6 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 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 26 26 27 28 28 28 29 29 29 13 19 28 19 25 48 6 8 12 7 13 9 10 9 11 30 17 18 14 31 15 32 16 15 19 33 20 21 22 34 23 35 25 36 26 37 24 38 24 39 40 27 27 41 42 29 43 44 45 46 47 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 0.8422 -5.861 -5.5443 3.3755 -1.0706 0.2807 0.6882 -1.5228 -0.448 2.0421 -2.9092 -1.9054 1.0878 -3.7156 -3.2106 2.2634 2.6671 2.7325 -5.1332 2.2745 3.3424 3.9824 4.0479 4.6729 3.3645 4.4323 4.4434 -7.2766 -7.9425 -0.4843 -3.2782 -1.4757 -3.869 2.1454 2.2633 1.4347 3.3555 4.4686 4.5859 5.697 5.2733 5.2955 -7.6454 -7.5006 -7.5696 -7.7126 -9.0279 2.5535 -1.1775 -0.3887 0.9156 -2.504 0.0243 0.1587 1.3717 1.1623 2.0054 1.8466 1.2271 -1.0381 -0.8274 0.1995 -0.977 -1.4985 2.0275 2.1268 0.3003 -1.6921 -1.9273 2.4885 2.5879 2.7687 -2.3146 -2.5498 -2.7435 -0.3838 -1.1887 2.9719 2.1104 -1.8943 -1.8018 1.8241 1.9882 -1.3723 -1.7794 2.6308 2.8048 3.1275 -2.8821 -3.2287 0.6477 -0.8297 -2.2182 -0.765 -1.2063 -2.145 2.3681 0.2113 -1.675 -2.799 0.3079 0.5326 0.0206 -0.3525 -0.5386 0.0777 -0.6828 0.6538 1.1943 -0.348 0.3428 0.5384 1.3116 -1.1014 -0.7038 -0.8429 1.3116 1.3662 -1.0469 0.1869 -1.4511 0.7033 -0.6781 -0.0013 1.0944 -1.024 -1.1944 1.1589 0.5887 2.2438 -2.0727 -1.4547 2.3881 2.3269 -1.9651 0.2295 1.3048 -1.1462 0.0203 -0.9769 1.097 2.0776 0.9623 -3.1751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033B22CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17970626518285183668 11408170 132 17531517695595814509 11607047 141 17631469911681825101 11963148 33 18118676858266067035 12156800 1 11781692019622530852 12422481 6 18194369331061317160 12730499 353 18339082695510632649 12741549 16 17557968573220142066 13073987 5 18411421718198626297 133893 2 18265358173885149024 13533116 47 18273497879644667753 13617811 41 16877666777488124999 13955234 65 18201712977016556274 15081414 286 18335137618211094245 15238133 3 14418401153902824597 15721738 202 18130790031654764306 15799311 1 17489304243996428631 16112460 7 18341342158363619571 17844677 252 18335420124216780513 17909252 39 18342745078922721184 1813 80 18057607560308121382 20600515 1 17619321240509175072 20645477 70 18411136930910171149 20691752 17 17313673633558059368 20771845 65 17775005623092261402 20775438 99 18337663225952428759 21279426 13 18261101921466631213 21344244 246 18341060640679530230 22149856 69 18041294214457524865 22182313 1 17968957394882064739 23559900 14 18259981552765073700 239999 70 18333726914194409099 27425 322 15792871099517660660 3298306 158 18265337381858752676 3411729 13 18336259137224466544 4093350 32 18202847655778678811 4340502 62 18114176488590441049 44802255 64 17613184149393316652 46194498 28 18412262800652120126 5104073 3 18410856530503940705 54076057 127 18200323224689987763 57527295 17 17983890842158387732 59755656 215 18335137618231881436 6669772 16 18260826033641063778 6823239 73 18188482489043350705 70251023 43 18339367340120304586 9831232 110 18129668491915934335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 14.5 3.5 1.63 33.39 0.08 -0.27 2.95 -0.23 -7.4 -0.52 -1.31 0.67 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.266 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 38 12 31 76 35 17 50 85 46 29 65 67 22 79 39 78 72 77 57 87 18 59 36 33 58 61 14 32 26 16 37 21 13 64 51 15 20 30 66 8 41 42 1 80 71 34 52 84 74 3 11 88 90 6 40 23 4 7 27 44 92 83 9 70 86 56 5 10 73 53 47 82 68 55 62 89 25 91 81 63 43 45 24 49 28 69 54 48 19 75 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 0.05 11 -0.11 12 -0.18 13 0.57 14 0.01 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 48 0.45 5 0.33 6 -0.24 7 -0.05 8 -0.2 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 5 6 7 8 9 rings 6 10 17 18 22 23 24 rings 6 16 20 21 25 26 27 rings 6 5 8 11 12 14 15 rings 29 0 0 0 0 0 0 0 1 3