71296127 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 8 8 7 7 7 7 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 5 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 23 8 16 13 40 4 7 11 9 19 23 22 8 10 9 12 14 24 25 13 26 27 15 28 29 30 31 32 33 34 35 36 37 17 18 19 38 20 39 21 21 22 41 42 1 1 1 1 1 1 1 2 1 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 0.0105 5.4986 3.0549 2.5558 -2.6635 -5.6357 2.232 1.1167 1.3717 2.5822 4.3555 0.5024 5.4434 1.8577 -0.2222 -1.1966 -1.3124 -2.3176 -2.5493 -3.5545 -3.6704 -4.703 -2.7561 2.3149 3.6535 4.2906 4.584 -0.2398 1.1034 5.2692 6.416 2.0648 2.1879 0.7748 -0.8598 -0.8527 0.4929 -0.455 -2.2172 6.2127 -4.6321 -2.8441 -0.6049 -1.4014 0.0671 -0.7776 2.5051 -2.1482 0.2678 -0.4985 -1.1198 1.1563 0.6569 -2.0564 -0.0153 2.5059 -1.4004 -0.2334 0.9516 -1.0372 1.3328 -0.656 0.529 -1.4795 3.4563 0.6607 1.3553 1.7272 0.5532 -2.5034 -2.8927 0.0773 0.4304 3.0255 3.1449 2.378 -0.5746 -2.1367 -1.0047 1.5978 -1.96 -1.7867 0.8325 4.361 1.3265 -0.033 -0.3331 -1.2517 -1.1465 0.8893 0.736 0.5003 -0.7371 1.8602 -0.5506 -1.4706 0.2799 1.8027 -2.6522 0.8189 0.0923 1.0254 -0.4277 0.5052 -0.2212 0.7173 -1.73 2.8021 1.9281 -0.3297 -1.6184 -0.7999 -1.8501 1.3543 0.0482 0.8613 2.6279 1.8921 -2.327 -3.1606 -3.3813 -0.0742 1.5927 0.5028 -0.6299 -2.285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FE47F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.0182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17698446859814534976 11640471 11 16588595184309338669 12035758 1 17774992523563068258 12107183 9 17173191111635588368 12166972 35 16226617406719105055 12236239 1 16443062833040295355 12403259 415 18201432601815555272 13140716 1 17273970427724551594 13583140 156 18340186532275990418 13911987 19 17917717915882731852 14294032 229 17024016074898341941 15961568 22 17898288552739782868 17349148 13 16877662383325396987 17980427 23 17386019372471857879 192875 21 17241058698550879903 19433438 38 18412829062078125722 20344682 1 18342466979811618599 21033648 29 18201139006462455296 23402539 116 18113900481159949551 23419403 2 17027375305758141797 23557571 272 18333455344129655623 23559900 14 18259980457537954763 238 59 17558523856272038421 469060 322 18198606912877684959 6049 1 18342173349982586497 7399639 24 18270671082389002401 7495541 125 18270967941801300386 7808743 9 17968937457649800773 81228 2 17267754973848832182 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.67 9.96 2.69 1.87 2.7 1.88 -0.67 -2.45 1.79 -2.16 -1.05 -0.33 0.26 2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 927.193 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 249.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 95 99 67 50 32 68 61 112 78 121 54 109 102 8 84 111 81 90 115 43 58 41 39 96 88 97 103 101 106 51 22 57 117 30 66 92 98 75 55 27 116 7 118 108 100 70 113 94 53 15 85 123 86 69 29 120 40 104 110 114 17 31 3 72 124 37 91 64 42 47 105 49 80 45 14 73 60 122 2 93 76 24 83 44 16 28 89 119 52 4 63 38 46 48 87 25 77 18 59 71 33 82 62 13 107 79 36 12 74 65 10 19 23 35 34 5 9 20 11 6 21 26 56 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.14 10 0.18 11 0.26 12 0.18 13 0.28 16 0.08 17 -0.15 18 -0.15 19 0.14 2 -0.68 20 0.07 21 -0.15 22 0.48 23 -0.11 3 0.31 38 0.15 39 0.15 4 -0.71 40 0.4 41 0.15 42 0.18 5 0.8 6 -0.56 7 -0.33 8 0.06 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 5 3 4 7 8 9 rings 6 16 17 18 19 20 21 rings 23 0 0 0 0 0 0 0 1 1