9631150 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 23 25 25 26 26 27 28 28 28 29 29 29 15 8 9 12 4 16 24 40 22 23 24 25 24 26 10 15 11 13 11 14 16 17 30 18 31 32 33 34 19 35 18 36 37 20 21 22 38 23 39 41 42 27 28 27 29 43 44 45 46 47 48 49 2 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 -1 4 16 11 35 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 4.4418 1.8432 -2.1227 -3.238 6.5571 -5.5342 -4.6389 2.4784 0.4832 1.5329 0.274 2.3998 -0.362 1.7845 3.8892 -1.0039 1.5991 0.1728 4.829 4.3148 6.1656 5.2255 6.9936 -4.4904 -6.7585 -5.8907 -6.9993 -7.8952 -6.051 3.4688 -1.4298 2.825 1.1554 1.5564 -1.0165 1.9854 -0.4519 3.2656 6.5945 -3.1561 4.8968 8.0651 -7.9936 -8.3813 -7.549 -8.632 -5.0871 -6.4686 -6.7156 -0.0502 1.1481 -0.4774 -1.2506 -1.0321 -1.666 0.5521 -0.0319 0.8915 -1.0332 -0.4522 2.4171 1.9907 -2.4583 -0.1613 -1.1062 3.4496 3.2168 -0.4683 -0.6253 -0.5796 -0.9079 -0.8642 -0.7808 -1.1672 0.9828 0.161 -2.1332 2.4358 2.5335 1.8633 -2.6478 -2.7899 -3.0803 -2.1923 4.4524 4.0673 -0.5432 -0.459 -2.2415 -1.046 -0.9678 0.5343 -2.1693 -3.1433 -1.839 2.954 2.5754 2.9038 2.1785 0.527 0.2726 0.26 -2.1247 0.0113 -0.2814 0.8413 0.3833 0.8978 0.6092 0.3647 0.0541 1.2033 1.0659 0.5514 0.0547 -0.1036 -0.0581 -1.3175 0.2177 -2.3227 -0.8562 -0.0077 -0.2578 -0.5415 -0.544 -0.2381 -0.8392 0.4949 -0.0731 1.4841 2.0361 0.3315 0.7543 -0.081 -0.3542 -1.5698 1.205 0.4597 -3.3477 -0.7196 -0.7568 -1.2183 0.0043 0.5161 -0.7999 -1.8414 -0.1061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092F5AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.2468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17894348865707428029 10693767 8 18343303669437449326 12166972 35 18202282541715817177 13533116 47 16200433572406600954 13540713 4 17899989527434323658 13668630 136 17917712418382745055 13782708 43 17203048470051951406 14294032 229 17898291593887852020 14918310 93 17631458882148450518 15183329 4 18333167258971494577 15238133 3 18040708156545881138 15439362 3 18048318031405155700 15475509 8 18270410399027152920 15849732 13 17988640813240053327 16728300 4 13685192860197116054 16994733 274 15213022665192881964 17844677 252 18408884071136356065 18222031 100 18413109463687370760 18681886 176 18343293799628483331 19319366 153 17531238444579583826 20105231 36 18337118942786686491 21267235 1 18410294740143819827 21279426 13 18409443687604942093 21307412 95 18201175290457325102 21641784 216 17749677285666164948 21792961 116 17967823721274638690 22224240 67 8862941654208217578 23081809 10 17531239539864087867 23522609 53 17459483160309500733 23559900 14 18339354279620772601 23569943 247 17913784820629865122 23576562 1 18042976573440686111 24771293 8 18054486257482696848 24771750 20 18045516453969969588 3004659 81 18260828215220556361 340366 18 18201157770794594519 4093350 32 17846492682227606328 437815 12 18202004317391188293 59755656 215 18412826854465312438 6328613 192 17530971301665275645 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.05 20.45 2.9 1.39 23.06 2.65 0.43 -9.47 8.47 1.6 -0.09 -2.96 -0.47 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.491 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 45 24 10 76 29 73 47 35 43 46 62 31 57 41 4 37 56 75 72 26 44 61 19 78 53 25 30 32 21 42 8 51 77 18 36 66 71 23 38 68 58 50 40 15 70 9 69 59 27 48 39 13 65 67 28 5 63 2 12 33 3 74 20 7 14 49 54 64 52 17 34 55 22 6 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.18 15 0.57 16 0.48 17 -0.15 18 -0.15 19 0.09 2 0.33 20 -0.15 21 -0.15 22 0.16 23 0.16 24 0.72 25 0.17 26 0.17 27 -0.15 28 0.14 29 0.14 3 -0.49 30 0.15 31 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.24 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 4 6 7 24 cation 5 2 8 9 10 11 rings 6 2 9 12 13 17 18 rings 6 5 19 20 21 22 23 rings 6 6 7 24 25 26 27 rings 29 0 0 0 1 1 0 0 1 2