26334054 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 8 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 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 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 25 26 26 26 13 17 15 20 13 25 10 11 14 24 25 53 8 9 12 13 10 27 28 11 29 30 31 32 33 34 15 35 36 16 37 38 39 40 18 19 23 41 42 21 43 22 44 45 46 47 24 48 24 49 50 51 52 26 54 55 56 1 1 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 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 49 50 51 52 53 54 55 56 -3.8063 -5.7869 -3.8126 6.6326 -0.0797 6.0648 -2.7638 -2.4182 -1.4759 -1.2727 -0.3637 -3.6784 -3.5215 1.0229 -4.9843 2.357 -4.516 2.9383 3.0117 -7.0431 4.174 4.2476 -4.754 4.8287 6.8652 8.1343 -2.1323 -3.2747 -1.6639 -1.1007 -1.5872 -1.041 0.5203 -0.6463 -3.2042 -3.897 1.0648 0.8794 -4.8282 -5.5369 -5.4759 -3.9229 2.4378 2.569 -7.6139 -7.6063 -6.9055 4.6151 4.6931 -3.8031 -5.3304 -5.2959 6.421 7.891 8.7303 8.7188 1.8374 -1.6942 0.6705 1.8263 -0.7474 -0.4613 -0.2895 -1.508 0.2781 -1.2322 0.4907 -0.7366 0.7784 -0.5432 -1.2754 -0.5213 2.9136 -1.714 0.6914 -2.1967 -1.6938 0.7114 4.0033 -0.481 0.6482 0.2454 -2.3576 -1.836 1.2274 -0.4145 -0.5171 -2.1734 0.828 1.3007 -1.5133 0.0774 -1.3682 0.3627 -2.1451 -0.5134 2.5462 3.3096 -2.6651 1.6273 -2.5041 -1.4202 -3.0681 -2.6308 1.6876 4.3677 3.6167 4.8439 -1.3718 -0.2874 -0.4017 1.1356 -0.2044 -1.8528 1.7895 -0.7975 0.9525 -0.7453 -0.1931 0.6799 -0.8141 1.6576 0.2164 -1.3044 0.6059 1.8919 -0.7577 1.1944 0.417 0.7635 0.979 -1.4176 0.1169 0.3325 -0.6065 -0.0986 -1.0482 -1.7568 0.0444 1.2802 -1.3303 -1.5808 2.4276 2.1719 -0.3356 0.9017 -1.9205 -2.0093 2.6171 2.4969 -0.1132 -0.198 0.7968 1.2488 0.9255 1.31 -2.298 -0.8911 -0.77 -0.2138 0.2014 -1.0092 -1.4535 -0.1643 -1.0288 -2.6803 -1.1072 -2.0052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0191D36600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18409162199384327914 10670039 82 18260828194104481012 11135609 187 17604137169597233887 11315621 246 17988075712025384455 12166972 35 16988564653815354728 13540713 5 17971734602957442851 13668630 136 16917072182931766518 13673619 4 17417527029649881331 13685833 64 15195572329444975686 13690498 29 17989202676893737839 14347332 77 18130211714920624739 15064981 194 17678475244786756391 15183329 4 17775010042465707712 15198563 99 18341597219613642157 18643901 69 17632579383761105023 19427546 20 18410286996381173181 21150785 3 18334291006651712550 21267235 1 15554455123668848510 22393880 68 17917986174923098434 2297311 6 17989484152292532175 23081809 10 18187641371754884410 23198884 109 18410015442135363810 23559900 14 18116991289580767361 249057 25 17895735323472359474 2838139 119 18333737931656097588 312425 54 8790892882418471620 4098825 35 18342743966283702478 46194498 28 17703220840628236200 465052 167 15913045498996462263 497634 4 18335974312336483893 5104073 3 16950568753332562328 543368 44 18041001734508537285 5718773 13 11527649857276584996 633830 44 17969218941168479819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 19.52 2.73 1.68 21.05 2.76 0.02 2.26 -12.92 -5.85 -0.45 -0.27 -0.49 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 74 19 67 76 35 44 79 51 71 30 52 5 16 39 37 70 65 38 41 28 72 46 13 56 14 63 34 17 75 48 12 77 53 40 7 42 47 69 59 66 43 4 45 68 61 54 2 73 15 18 22 32 78 26 25 8 57 9 64 27 36 11 49 60 62 21 10 50 3 55 29 24 31 6 58 20 23 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.43 10 0.27 11 0.27 13 0.66 14 0.41 15 0.28 16 -0.14 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 0.28 21 -0.15 22 -0.15 24 0.12 25 0.57 26 0.06 3 -0.57 4 -0.57 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.81 53 0.37 6 -0.55 7 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 16 18 19 21 22 24 rings 6 5 7 8 9 10 11 rings 26 0 0 0 0 0 0 0 1 2