67130674 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 15 38 15 18 26 44 11 12 31 9 18 33 8 9 27 28 10 12 15 29 11 13 14 30 16 32 17 34 17 35 36 19 20 37 21 39 22 23 24 40 25 41 26 42 26 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 9 6 7 15 29 1 1 19 18 37 20 39 21 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 2.331 4.0199 -0.255 -7.296 4.332 0.9155 3.0401 3.3684 2.1964 2.7445 3.3676 4.3401 1.7065 3.0029 2.9437 1.331 1.9707 -0.2084 -1.3955 -2.5708 -3.8088 -3.7437 -5.0459 -4.9155 -6.2178 -6.1526 3.9763 2.5111 2.0168 5.0433 4.946 1.1949 0.853 3.5002 0.5303 1.6628 -1.2615 2.8499 -2.6635 -2.8031 -5.1157 -4.8588 -7.1754 -8.0568 2.4244 3.2722 2.3079 -1.2532 -1.4453 1.6398 1.1669 -0.0537 2.1969 -1.3264 -2.181 -0.1585 -1.8346 -3.5241 2.6869 -3.1761 -4.006 1.7441 1.0809 1.0861 0.4722 -0.5052 0.8694 -1.0852 0.2895 -0.6877 1.6446 0.9027 3.0757 0.5599 -1.8045 -1.2025 1.1374 -4.171 -3.5734 -5.0447 0.628 2.7542 1.5765 -0.8607 1.6307 -1.8492 0.608 -0.8606 -2.0721 -0.8315 1.8758 -1.1357 -1.0735 -0.0185 1.1266 0.3623 0.3384 0.4894 -0.4224 -0.6061 1.2952 -0.5694 -0.893 1.1591 0.2405 0.7873 0.1764 0.8224 0.3105 -0.6827 0.818 -1.1684 0.3322 -0.6609 1.4457 2.0509 0.9696 -1.0034 -1.7915 2.0153 -0.8997 -1.2843 1.7774 0.1512 -0.7991 -2.8364 1.7885 -1.0927 1.5912 -1.939 0.7354 -0.674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0400553200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.5811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18199762349654618638 11069576 57 18413385414967159511 11315621 136 18409731802511304487 12107183 9 17911810063871217481 12596602 18 17203608203180227171 13150687 139 18189630513382400340 13533116 47 18343299293234363881 1361 2 18408604794375779353 13692114 37 18127400379826299704 13836976 161 18261111911175296492 14068700 675 18271807853068820946 14863182 85 18341322379796517680 14931854 50 18337678520509746478 15001296 14 18340761633077065815 15003188 105 18336824178505746674 15183329 4 18337945707026879917 15250474 111 18343578569129952735 15537594 2 18270970050883580051 17138139 8 17842830294277385615 17492 54 17896346691499365652 17818456 19 17914059690247087977 19026451 147 18189887635071551490 19319366 153 18340762753662441214 20028762 73 18271805692811748686 20645477 70 18260548939393754033 20775438 99 18340474668710735711 20775530 9 17974856064401693586 23379529 103 17264417531247627774 238 59 18260561008631313434 25222932 49 17273677940135163261 3004659 81 18411979157065136185 46194498 28 17894349994830308557 463206 1 18342453794161734739 484989 97 18190759706774713202 59682541 52 18336532868844348831 6025842 7 18336265738156846156 7164475 11 18410014295248130017 960060 61 18409451409903197709 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 13.77 4.3 1.37 27.99 1.74 -0.07 3.58 -4.22 -6.73 -0.25 -0.2 -0.36 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 37 40 89 78 50 10 64 17 91 82 74 19 93 12 4 33 75 72 61 21 28 86 24 76 77 16 25 63 39 35 45 42 90 68 81 65 56 59 31 62 71 46 70 80 60 55 30 79 18 58 11 54 92 41 57 9 43 83 85 44 36 88 52 7 29 49 38 15 20 23 67 47 53 3 73 2 87 6 69 34 84 22 94 8 48 51 66 32 14 26 5 27 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.65 11 -0.15 12 -0.3 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 0.62 19 -0.14 2 -0.57 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 3 -0.57 30 0.15 31 0.27 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 0.03 6 -0.73 7 0.18 8 -0.18 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 1 2 15 anion 5 5 8 10 11 12 rings 6 10 11 13 14 16 17 rings 6 21 22 23 24 25 26 rings 26 1 1 0 1 1 0 0 1 7