20885160 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 16 8 8 7 7 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 18 18 19 20 20 20 21 23 23 24 24 25 25 26 16 21 15 22 7 9 10 8 15 35 14 22 45 8 27 28 29 30 11 31 32 12 33 34 36 37 38 39 40 41 15 17 18 16 17 19 42 19 43 44 21 22 23 24 25 46 26 47 26 48 49 1 1 2 2 1 1 1 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 1 2 1 1 1 2 1 1 1 1 2 2 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 38 39 40 41 42 43 44 45 46 47 48 49 3.5956 -2.174 4.2709 -6.4822 -2.8846 2.3965 -5.0818 -4.2727 -6.6831 -7.3373 -8.1268 -7.0226 -0.5624 1.6194 -1.9121 2.0415 0.3012 -0.1279 1.1618 4.664 4.6854 3.7661 5.5702 5.6114 6.4812 6.5021 -4.64 -4.9753 -4.6486 -4.3088 -6.086 -6.3551 -7.1794 -8.4014 -2.6465 -8.7993 -8.4961 -8.2003 -7.291 -5.9807 -7.6245 -0.0429 -0.7522 1.4676 1.8573 5.5728 5.6506 7.175 7.2124 -1.1709 0.6309 2.8673 -0.2894 -1.2371 1.5831 -0.3241 -1.1665 0.6661 0.0536 0.6633 1.4446 -0.5139 0.4072 -0.3222 -0.8671 0.5745 -1.7827 -1.9565 0.7325 -0.5882 1.7771 1.1433 -1.4878 0.2396 -1.0766 0.6779 -0.787 -2.1954 -0.7693 0.3562 1.6856 -0.6767 -0.0376 -1.9602 1.173 -0.3542 1.1975 2.2422 1.5733 1.621 1.5688 -2.6653 -2.955 2.4457 2.1684 -2.5217 0.5641 -1.7832 -1.6896 1.371 -0.7857 0.0175 0.195 -0.5521 -0.384 0.5911 1.1086 -1.1205 1.582 -1.6441 0.1097 -0.467 0.6158 -0.8719 -0.0097 -0.252 -0.752 0.0315 -0.4214 -0.509 1.0226 0.1276 1.5673 1.1193 -0.4612 -1.3749 0.6173 1.6098 1.9739 0.8772 -1.9249 -0.8786 -0.4753 0.8856 1.751 2.536 -0.9459 -1.95 -2.544 0.272 -0.1516 -1.0589 -0.5922 1.386 -0.2094 2.3371 1.5384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAEA800000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 11891333145189320161 10554248 39 18410291440801757230 11719270 70 18343864420066928166 11796584 16 16588033424373173194 12166972 35 13190346772743359751 12236239 1 17418376879017998807 12778500 126 17385714777775850096 13533116 47 17632302242190182958 13878862 14 18339909519986909660 13899415 154 11674877779966043726 13914758 101 18040991817792963393 14347424 109 18113891689731309288 14461889 52 12103557593943322780 14617045 38 8718828695505335440 15142383 8 17821442461535326428 15183329 4 18411986858173580637 15348495 7 17822580528578227227 15352257 5 11602823497469239969 15537594 2 8142085334121798288 20105231 36 7997685445707392313 20157964 124 18343304768864219662 20281389 69 18040156236580347453 20511986 3 18059281145406534454 20715895 44 18343303686569540078 21049683 271 10447639231839072163 21150785 3 15123786301857016799 21344244 181 11891326505597980552 21774942 28 18200875050726033145 21859007 373 18114169796783591493 22149856 69 17344936155240391659 23081809 10 17240488065006973927 23424782 7 11743834798389477781 23559900 14 18060131090081161955 2838139 119 18333444357671969173 29717793 49 17417543431644370079 3009799 131 18342453734063678575 34797466 226 14405190594461314360 4072396 5 18413388744089026942 4325135 7 15051729802713963570 437795 51 9655569734164645820 5381727 24 13542459874744868638 54039377 194 8285661788088161872 59755656 215 17458339710949722571 59755656 520 14996284726113743203 6371009 1 18202004330423998209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 22.66 1.92 1.44 34.27 0.4 0.01 5.25 -4.42 -2.18 0.48 0.64 0.24 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 67 85 116 90 97 5 38 49 94 60 16 78 12 13 48 75 57 80 17 31 111 66 52 108 59 84 99 63 115 19 112 33 76 14 2 30 117 81 87 1 55 26 43 88 110 28 34 10 45 70 11 109 71 15 102 39 104 37 65 73 53 54 69 29 23 22 83 8 58 106 105 3 47 42 91 86 6 77 103 95 93 9 61 64 72 20 98 68 46 40 92 56 51 107 4 101 113 82 25 36 100 24 114 27 62 74 44 50 41 35 18 96 89 79 21 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 10 0.27 13 0.09 14 0.12 15 0.54 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.55 7 0.27 8 0.3 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 13 14 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 14 16 20 21 22 rings 26 0 0 0 0 0 0 0 1 4