7300748 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 12 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 22 28 13 18 13 14 37 12 18 41 7 9 16 10 17 9 11 13 29 11 30 31 15 32 33 18 19 20 21 34 35 36 38 39 40 22 42 23 43 24 44 26 25 45 25 46 47 27 48 28 49 50 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 14 4 18 19 22 42 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 3.6719 -0.9852 -0.9194 1.1525 -1.3224 0.253 1.5919 0.6873 -0.2045 2.473 2.0157 -2.705 0.2004 0.8735 -3.6368 -0.7096 2.1048 -0.5354 1.7763 -4.1429 -3.9847 3.1576 -5.0088 -4.8504 -5.3625 4.1094 5.3094 4.9907 -1.2462 3.5172 2.7265 -2.9221 -2.8409 -1.7168 -0.7868 -0.3953 2.1006 1.974 3.174 1.5851 -0.9274 1.4539 -3.8723 -3.5962 -5.407 -5.1261 -6.0363 3.9749 6.2845 5.5574 -1.363 0.274 -2.4609 -0.5208 -2.4378 4.1562 4.4563 1.8638 2.845 3.4453 2.1341 -2.8513 0.467 -1.8579 -1.6793 5.2219 5.8524 -2.2754 -2.8383 -1.0909 -1.1944 -2.6105 -0.0023 -0.1055 0.4905 -3.5596 -2.8454 -1.5132 2.6094 3.6638 1.388 -3.4309 -3.5306 4.8209 5.9907 5.6843 -0.2689 6.2146 5.9159 6.5225 -2.2513 -3.8752 -1.465 -1.6511 0.4623 0.278 1.3383 -4.6322 -3.2508 -0.5975 0.2268 -0.6868 -1.7593 -0.2329 0.5211 0.2258 -0.0255 -0.2865 0.0935 -0.4088 -0.5407 0.4481 -0.4289 -0.3058 0.3367 0.6355 0.1087 -0.6064 -0.1202 1.4898 -0.9188 0.1672 1.3861 -1.0225 0.13 0.4126 0.6427 0.5185 0.2938 -0.6169 -0.8797 1.3528 -0.4019 0.7937 -0.1401 1.5768 0.0236 1.1336 -0.1219 -0.5837 1.4386 -0.1917 2.4734 -1.8243 2.2834 -2.0005 0.0493 0.4284 0.8706 0.6032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F668C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17542202589831470906 10411042 1 18338513036850125382 1100329 8 18409168813882013587 11049842 53 17322408446108305772 11456790 92 18042700420935601713 12166972 35 18272081717474837483 12788726 201 18191041014474468006 13140716 1 18194124014444099580 13590594 115 18338516326852596323 138480 1 18410008875293768566 140371 6 18266186040972757607 14394314 77 18266741467019228016 14466204 15 18050845816894778328 14790565 3 17832427875313835268 15042514 8 18048877390807589262 15081414 286 18411708672841586442 15463212 79 17405143418647518209 15927050 60 17907583876107317430 16087824 20 18122062005770687149 17980427 23 17988932124161558531 19246450 95 17836620274543806896 21796203 349 17833033461022242633 23558518 356 17544194874715579334 3552219 110 17896620405307103398 4015057 19 18335973251422143119 6004065 56 18339068320999028071 653340 110 17762900961425404643 79837 15 17401201171461889472 9777508 108 17474667252706287626 9981440 41 17544473510797587243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 9.85 8.01 1.04 5.14 13.43 0.01 -9.15 -2.34 -8.6 -0.87 0.96 -0.36 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 43 90 73 88 22 79 69 89 21 35 38 93 60 39 27 82 72 95 20 67 78 37 85 92 94 14 19 45 33 57 91 17 77 74 10 48 23 46 40 83 24 56 84 32 9 80 64 87 50 75 8 26 29 63 70 61 53 13 49 42 28 25 2 71 86 68 18 66 41 15 34 5 31 11 81 1 52 65 44 76 47 62 16 55 6 58 7 51 30 59 12 4 36 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.28 10 -0.15 11 -0.15 12 0.44 13 0.54 14 0.12 15 -0.14 16 0.14 17 0.14 18 0.62 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 0.15 3 -0.57 30 0.15 31 0.15 37 0.37 4 -0.54 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.14 7 -0.14 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 22 26 27 28 rings 6 15 20 21 23 24 25 rings 6 6 7 8 9 10 11 rings 28 0 0 0 1 1 0 0 1 4