44063587 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 8 8 7 7 7 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 13 22 25 7 8 11 9 10 13 12 14 36 12 15 9 26 27 10 28 29 30 31 32 33 12 34 35 16 15 17 18 19 37 20 38 21 39 22 40 21 41 42 23 24 43 25 44 45 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 16 13 37 19 40 22 2 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 2.8921 6.4766 -1.0479 1.4843 -4.0924 -4.1918 -0.7534 0.179 0.2715 1.2441 -2.0651 -3.4529 2.7258 -5.3261 -5.3641 3.9301 -6.3798 -6.5139 5.0538 -7.5163 -7.5842 6.3292 7.5054 8.4352 7.7608 -1.66 -0.3693 0.5809 -0.0365 0.5127 -0.1426 0.9198 2.1521 -2.0531 -1.8779 -3.7233 3.9068 -6.3247 -6.5764 5.064 -8.3625 -8.481 7.6799 9.4675 8.038 2.4376 -1.1445 -0.5536 0.5853 -1.2759 0.285 0.856 -1.3561 1.4037 -0.8554 -1.0653 -0.6577 1.2167 -0.6934 0.2776 0.3632 -0.9256 1.0735 0.8168 -0.1242 0.8582 0.0801 0.4841 -0.5594 -1.5266 1.4667 0.9709 -1.3285 -2.4043 2.4404 1.4096 -1.0172 -1.4394 -2.1642 -0.7532 -2.028 -0.5895 -1.6886 1.8394 1.7817 -0.2694 1.4655 1.4126 -0.6013 -2.492 0.4748 0.4879 -0.2702 0.4673 0.2682 -1.311 -0.5607 -0.3603 0.43 0.6189 -1.1878 -0.7701 0.4866 0.4065 -0.5904 0.5324 1.2911 -0.7275 -0.0372 1.1403 0.1496 -0.0827 -0.6705 -0.4469 0.2619 -0.4794 -1.5833 -1.3822 -0.1198 0.1727 1.4461 1.6542 0.4635 -1.1957 -2.2235 0.835 1.0445 2.0592 -1.494 -0.5393 1.8074 0.0571 -1.1962 -0.7624 0.6592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A05B6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.7425 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17240482511381664418 10429389 143 11383835948118453379 10670039 82 16343987979872252787 10674148 151 18409164412120336288 10883706 142 16056884641920479375 11089746 13 16056878057165753153 11315181 36 7997972380373084423 11724838 91 8070026671327778634 12592606 108 18201433709621783399 13914758 101 15339125627865059274 14123256 10 12251901499038390174 14216079 64 17632302229843325718 14251752 14 18410570674280461180 14251764 18 16487257655510405567 14251764 46 16298386859996048051 14344974 204 18045231685265994283 14347424 109 16845566540084588936 14429380 56 9007051341016997842 14856354 85 16805326621762779627 14933364 13 17967812756059179004 15183329 4 18060418010744119998 15728490 51 12251910303785053769 18335252 98 15140960643201803608 18608769 82 17894912944678247378 20105231 36 18260271841215805314 21095086 128 15791728599087107978 21150785 3 14779267514394973522 21267235 1 18408042913880101932 21365058 27 15719392832511839771 21792934 111 18130777959383072600 21792938 703 13335031464771333641 21792961 116 18261947453717272348 22224240 67 8934999266138314260 23035841 295 17386001780064169290 23559900 14 18128525145840963144 246663 6 17894915135084895682 2838139 119 16988844995374496873 28498 318 18130788936960316846 3004659 81 18335698352583220276 3009799 131 12823300104234583435 3178227 256 18410015446551579258 328311 84 18334014999368543682 335352 9 18343861138700760516 34797466 226 15864073170308468718 4325135 7 12468356860067511075 437795 51 17967814920950219146 439807 62 18336264562385385178 444769 64 18131631196942381015 45270241 37 18041006151058809566 5207 217 10737284645047773048 5381727 24 17203609303441233199 5470011 282 17894917322262499334 559249 180 17417806287948668711 5758199 1 13695585538017537384 59682541 35 11169920484919590236 59755656 215 18272651225552753646 59755656 520 18259980509210106667 6394761 36 17489588956866250840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.83 26.74 1.55 1.03 15.7 0.27 -0.04 -2.91 1.54 0.82 0.14 -1.17 -0.08 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 109 29 32 69 119 140 73 61 118 30 102 72 106 53 95 54 19 123 141 42 41 60 82 87 144 107 26 77 17 80 139 79 115 125 116 48 24 36 18 46 120 47 86 147 34 131 129 16 64 117 84 104 33 67 88 148 39 132 59 71 43 128 108 9 74 55 114 22 44 113 89 15 101 51 122 134 49 105 63 149 93 111 135 138 27 91 14 21 62 3 28 35 70 124 23 145 25 37 136 100 65 127 78 142 85 12 103 66 68 92 130 143 57 75 133 56 81 90 11 99 126 137 38 20 58 13 110 40 10 96 4 83 121 146 52 5 7 2 45 97 76 8 6 98 94 112 31 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.3 11 0.45 12 0.01 13 0.62 14 -0.15 15 0.23 16 -0.14 17 -0.15 18 -0.15 19 -0.11 2 -0.28 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.01 3 -0.81 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 -0.57 7 0.27 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 3 5 6 12 cation 5 2 22 23 24 25 rings 5 5 6 12 14 15 rings 6 14 15 17 18 20 21 rings 6 3 4 7 8 9 10 rings 25 0 0 0 1 1 0 0 1 1