4037070 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 51 52 53 54 55 56 57 58 16 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 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 31 31 32 18 23 30 58 30 6 7 8 18 24 11 33 34 12 13 19 35 36 14 15 18 15 16 17 21 22 16 37 17 38 20 39 40 41 42 43 44 45 46 30 47 48 25 49 26 50 24 27 28 29 51 29 52 31 53 32 54 55 32 56 57 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 9 14 18 15 10 41 3 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 51 52 53 54 55 56 57 58 4.3829 0.9004 0.027 -4.2688 4.1797 -5.0639 -2.8654 -4.9351 2.0765 -0.1055 -5.2992 -2.2299 -2.113 1.3249 1.3572 -0.8421 -0.7253 3.5151 -5.0325 1.5195 -4.3978 -6.4154 5.8458 5.5348 -4.6165 -6.6339 7.1731 6.5915 -5.7344 0.7352 8.1999 7.9152 -4.5929 -6.03 -5.9452 -4.4139 -2.8013 -2.5905 1.6416 0.249 1.8666 -0.359 -0.1501 -5.5549 -5.582 -4.0397 2.5719 1.1717 -3.5242 -7.1246 -3.9158 -7.5046 7.403 6.3803 -5.9045 9.2343 8.7269 0.3872 0.814 4.4395 3.5394 -1.861 -1.0226 -1.0561 -1.7235 -2.7991 -0.19 -1.4518 0.3116 -1.3396 -1.9708 1.0934 -1.3077 -1.2031 -1.8341 -0.2371 -4.1596 2.1941 1.3337 0.5368 0.1813 -0.7947 2.6028 1.8058 0.524 -1.4495 2.8387 3.4371 -0.1389 -1.1133 -0.9697 -1.5393 -2.4482 -2.897 -1.1313 -2.2808 1.4534 0.9267 -2.2381 -0.9003 -2.0316 -4.8646 -4.1026 -4.5689 2.4818 1.8433 1.1632 -0.2584 3.4069 1.9898 1.2837 -2.2123 3.8268 0.1113 -1.6184 5.2388 1.1695 -1.0111 0.8801 0.1194 -0.6299 1.0252 0.0863 -0.762 0.2411 0.0216 0.4469 -1.0945 1.2346 0.5801 -0.0128 -1.1271 1.2021 0.1584 -0.0991 -0.4626 0.7151 -0.3484 0.5119 -0.4395 0.1789 -0.8847 0.8161 -1.1089 -0.621 -0.1139 0.1393 -0.811 2.0129 1.2241 -1.0032 -1.7213 -1.9954 2.1605 1.568 0.7013 -0.2618 -2.0523 2.1029 -0.7533 0.8464 0.1153 -0.5471 -1.4413 1.3379 -0.5593 0.3841 -1.5072 1.5569 -1.853 -1.0385 0.3598 -1.3272 -0.7661 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D99CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.5003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18120643643801108235 100830 39 18411982442809985177 10554248 39 16200159794264284412 10674148 151 18186519891955107954 11135926 11 16200159789310519510 12107698 1 18339078319450576383 12166972 35 18129383876621330170 12516196 113 18338234968494558826 14028597 1 17676478398996091752 14117953 113 18335695010862008813 14294032 229 18043534902727273604 14466204 15 18408602552487273115 14675019 173 18334858320956928116 14856354 85 16805331010913660955 15021287 119 18270116954082525503 15183329 4 18271805692368435714 15238133 3 18259992578093809462 15276724 80 18268430127557344636 15461852 350 17560795559137973895 15849732 13 18272932721729942236 15890870 6 18336261225159035533 15975801 100 17241312565784280237 16087824 20 18265052436464752813 16990350 14 17832711548934753405 18336668 15 18259991470003485149 21033648 29 17917131897232624850 23522609 53 17458925781112635758 249057 3 18341894125980377311 4144715 1 18191026909532524626 437815 12 18335701697561072542 46939830 39 17822300071493838557 6009941 240 17821736017637901690 6086070 43 18189311598705810303 6328613 192 18260555540964287788 9831232 110 18202013106044562622 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.69 21.3 4.24 1.12 22.35 2.4 0.04 -2.05 -2.21 -6.72 -0.61 0.1 -0.1 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 93 90 65 19 49 99 50 74 51 78 70 12 41 61 79 96 82 16 18 100 76 69 95 24 39 66 94 25 80 97 88 98 10 53 55 44 89 77 7 91 13 60 40 84 59 27 87 26 45 83 64 46 48 58 92 28 15 21 31 14 73 63 11 68 33 23 102 37 35 47 17 62 43 38 29 42 86 6 56 85 36 75 22 101 81 72 8 30 20 71 9 57 34 4 3 2 67 32 54 52 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.03 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.18 16 -0.15 17 -0.15 18 0.33 2 -0.65 20 0.06 21 -0.15 22 -0.15 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 -0.15 32 -0.15 37 0.15 38 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 0.51 7 0.1 8 0.37 9 -0.09 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 cation 1 5 acceptor 3 2 3 30 anion 5 1 5 18 23 24 rings 6 11 21 22 25 26 29 rings 6 23 24 27 28 31 32 rings 6 7 10 12 13 16 17 rings 32 0 0 0 1 0 1 0 1 1