56639553 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 59 60 61 62 16 8 8 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 28 28 29 29 30 30 31 23 25 16 27 7 9 11 12 16 47 22 27 58 8 12 32 10 33 34 10 35 36 37 38 13 39 40 41 42 14 43 44 15 45 46 17 48 49 18 19 50 51 20 21 52 53 54 22 55 24 56 23 24 57 26 28 27 29 30 59 31 60 31 61 62 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 7 4 8 12 32 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 59 60 61 62 -5.347 0.8547 -5.7892 4.9134 1.3346 -3.9308 3.4463 3.1764 5.37 4.438 5.4471 2.768 6.8783 7.5082 8.9321 0.4591 9.5375 -0.9558 10.9408 -1.8022 -1.4677 -3.1769 -3.6832 -2.8206 -6.225 -6.107 -5.2744 -7.0806 -6.8481 -7.8063 -7.6899 3.0785 3.0025 2.299 5.2545 6.4137 4.2243 4.8828 5.4013 4.86 3.1185 2.9759 7.5153 6.8891 6.8782 7.5162 0.9801 9.5587 8.9189 9.5736 8.9047 11.6082 11.3546 10.9341 -1.3975 -0.8563 -3.1909 -3.3836 -7.1925 -6.7737 -8.4634 -8.2556 -1.6544 1.0156 0.9734 -1.3227 -0.9317 0.3667 -1.3845 -2.8886 -2.3145 -3.4919 0.0017 -0.7523 0.1206 1.4915 1.623 -0.0247 2.9814 -0.3595 3.1315 0.1218 -1.163 -0.1702 -1.0159 -1.4998 -0.1177 0.8476 0.683 0.1205 2.0373 1.3085 2.2675 -0.9159 -3.3341 -3.1019 -1.9579 -2.6064 -4.027 -4.2057 0.2351 0.7762 -1.2085 0.3206 -0.6431 -0.0713 2.2704 1.6733 -1.8006 0.8229 1.4951 3.0993 3.7857 2.3599 4.1089 3.0522 0.7483 -1.5403 -2.1569 0.6225 -0.6162 2.7998 1.4823 3.1923 -0.3973 0.1794 2.8399 0.1256 -0.9843 1.6585 0.1809 0.2609 1.1023 0.8689 0.4196 -1.0279 -0.1034 0.1629 -0.3825 -0.3758 -0.0263 -0.3939 -0.5921 0.6041 -1.4047 0.5919 -0.4051 -1.4036 -0.4563 0.5457 1.7578 -1.5424 0.4571 -1.63 -0.6299 1.1054 -0.7261 0.8813 2.1341 0.9505 1.7996 0.1654 1.491 -0.0864 -1.961 -1.0868 0.3591 -1.1842 -0.2843 1.2449 -1.3693 0.0298 -1.4715 1.063 -0.4192 -0.1953 -0.325 -1.6839 1.398 -2.2188 -2.1883 2.4778 -2.3353 1.2291 -2.4771 -0.6934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 15864337032120463760 10670039 82 15123523492829566818 10835480 77 18260828202372428311 11135609 187 18334572447242505906 11181472 205 18199472056175761244 11315181 36 18201721769426676907 11386260 185 14836115598925689402 11524674 6 16950572043726416987 11578821 258 18411135831362860765 12236239 1 18342171129648258279 14251764 18 18060133224041798947 14347424 109 18262795151845572122 14675020 138 15574712483323582010 150020 25 13110954306824564601 15183329 4 17989202612632700163 15276724 80 18337666412801708181 15461852 350 16773790416390761629 1577012 14 17703513199283988771 17093844 174 17603305947675865531 1754911 235 18273216422259659876 1818759 1 10737280235076722424 195137 175 18343584040306461997 2026 5 9799428715332639412 21792965 106 18193000322599301925 23559900 14 17203032029602964275 23576562 1 16772935060110003993 24771293 8 18040433330574248654 3711267 37 18339370755406002956 3986486 107 16200161997946738368 4073 2 18261111884952468682 4169191 19 18272089387895803769 4403749 210 18261960742309975195 4516262 110 18412543220142827804 49967989 163 16987418984285241687 54039377 194 9295294945852051592 5758199 1 18410012178788322410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.13 32.42 3.14 1.5 52.03 0.28 -0.54 -32.26 2.53 7.61 -0.17 -3.2 -0.13 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 16 75 86 45 8 22 80 19 84 33 62 94 109 49 60 101 38 28 27 69 52 31 92 53 87 88 56 91 39 104 12 63 58 25 9 68 70 59 90 44 5 95 61 97 40 30 7 10 76 102 93 51 65 3 81 17 13 89 21 11 83 35 24 73 4 100 6 82 43 78 106 96 85 20 41 64 71 50 26 2 46 42 36 79 108 47 54 29 98 55 23 67 14 34 110 74 103 32 18 37 77 48 72 15 107 99 66 57 105 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 16 0.54 18 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.1 24 -0.15 25 0.1 26 0.09 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.81 47 0.37 5 -0.73 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 4 13 14 15 17 hydrophobe 5 4 7 8 9 10 rings 6 18 20 21 22 23 24 rings 6 25 26 28 29 30 31 rings 7 1 6 22 23 25 26 27 rings 31 1 0 1 0 0 0 0 1 4