3236902 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 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 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 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 29 29 30 31 31 31 32 32 32 8 20 16 25 31 28 32 6 9 11 12 10 16 38 19 10 14 12 13 33 34 15 17 18 35 36 37 39 40 41 19 23 42 24 43 22 21 22 25 27 44 26 45 26 46 29 47 28 48 30 30 49 50 51 52 53 54 55 56 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 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 -2.871 0.3692 -4.6019 -7.798 4.5672 4.3957 1.0662 -1.504 3.4079 2.4515 5.8999 3.0754 6.5647 3.3693 2.4874 0.0854 7.3131 6.4207 -1.252 -3.3887 -4.8121 -2.4099 7.9295 7.037 -5.3741 7.7914 -5.6267 -7.003 -6.7505 -7.565 -4.0783 -9.1963 5.8623 6.477 4.0745 2.3769 3.5674 0.7919 1.5298 2.3704 3.1445 7.4269 5.8592 -2.5014 8.5169 6.9345 8.2724 -5.2129 -7.1948 -8.6254 -3.3967 -3.5227 -4.8894 -9.4061 -9.6752 -9.6329 -0.8968 0.5975 2.4121 -1.6329 -1.2565 -1.058 -0.8643 -1.0154 -1.2203 -0.9859 -1.4784 -0.8911 -0.1832 -1.4145 -0.6429 -0.1043 0.5051 0.3063 -0.2224 -0.0435 0.1817 0.4159 1.7058 1.507 1.3987 2.2067 -0.8374 -0.6394 1.5966 0.5777 3.3386 -1.3622 -2.1734 -1.9937 -2.1722 -1.7518 -0.4721 -1.2474 -1.1564 0.4286 -1.0289 0.1249 -0.2367 1.0977 2.2506 1.8941 3.1408 -1.798 2.5422 0.7987 4.0152 2.8262 3.9294 -0.5454 -2.2598 -1.1852 -0.8419 1.9212 0.8393 -1.1178 0.3258 1.6439 0.2522 -0.622 -0.3923 0.5281 -0.1862 1.7563 -0.567 -1.8548 3.0845 0.9268 0.3782 -1.858 0.4233 0.0717 -0.0324 0.9004 0.0255 -2.2107 0.3529 -1.2689 -0.5262 -0.6347 0.2446 -0.2492 -0.1092 -1.2031 -1.0303 0.5925 -2.2052 -2.1734 -2.3732 -0.6499 3.2109 3.2705 3.8735 1.3894 -2.6107 1.7333 0.7588 -3.2202 -1.544 -0.8254 0.5441 -0.3067 0.4135 -0.9009 -0.5466 -1.902 -1.6078 -0.2144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031642600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17703793648074868803 10162869 55 16008750255796841427 10533779 1 17898858109555945916 11135926 11 9007063440124480657 11315181 36 18113900469024030003 11646440 116 15574719088809066732 12089408 11 18408882915669028843 12838862 33 14129049344963756707 13617811 41 17346601881280894968 13668630 136 14117790310986803701 13673619 4 13901912181215693874 13782708 43 11743838019989359784 14251764 18 18334297569609303469 14444916 359 15410899569926198893 14461889 52 13479134570892798736 15183329 4 18341338833420777756 15361156 5 18202279251744598191 15419008 47 17274815836149532025 15554971 5 18409726235943213995 1577012 14 18336265657074440497 15840311 113 17821729442971659086 16096371 109 15936129656350518224 16728433 281 17843406181522713889 16994733 274 18187366506596276848 17686467 74 18334856160640651289 1818759 1 15410897392446630287 18608769 82 17917706920655820863 19301679 30 8718291026446778108 20105231 36 15913331303495179015 2026 5 13685477677096915612 20554085 129 14345788374901382520 21150785 3 18409166619274700351 21267235 1 15985105223454168379 21344244 181 14117526437455940564 21779490 94 17274241967957228104 21792934 111 13984651547401501214 22224240 67 16370725941552989986 23522609 53 18265912258309017313 23559900 14 16558454353540220530 397638 26 12757151294406263537 4073 2 18333736822742860507 4173938 188 16805614711358164737 445580 126 17312818299906497512 445580 167 18334856125747922829 4616759 239 13623534524814097677 4760202 170 16225756437854615703 4874694 18 14562524086263482307 5265222 85 18130505326820916447 5372103 7 17631163282169320648 5776283 40 18271524303011191067 6057620 51 18407755937540915275 70634741 139 17168150087594433275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.14 28.81 2.2 1.86 9.84 1.76 -0.52 7.62 12.37 -0.14 0.1 -2.18 -0.4 -3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 76 31 109 40 73 94 150 15 128 123 43 21 136 143 82 147 44 80 106 33 53 36 155 89 115 92 42 124 137 52 88 142 84 37 24 9 30 18 141 145 87 125 116 117 59 72 28 156 62 151 51 39 85 48 4 153 27 134 97 122 110 35 112 19 60 157 17 83 105 95 126 130 61 3 66 32 99 102 74 13 100 69 149 46 121 154 119 45 144 7 79 57 90 132 103 54 148 63 71 34 55 98 146 101 127 78 140 86 10 49 138 14 77 64 113 65 93 6 12 96 58 135 8 75 68 16 104 25 70 56 111 131 107 129 152 26 2 50 23 114 41 108 120 38 47 81 118 91 29 22 11 133 139 67 20 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.02 10 0.06 11 0.4 12 0.11 13 -0.14 14 0.18 15 0.18 16 0.72 17 -0.15 18 -0.15 19 0.2 2 -0.57 20 0.09 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 38 0.37 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 6 -0.71 7 -0.49 8 -0.41 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 8 19 20 22 rings 5 5 6 9 10 12 rings 6 13 17 18 23 24 26 rings 6 21 25 27 28 29 30 rings 32 0 0 0 0 0 0 0 1 2