61102576 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 16 9 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 19 20 20 21 21 8 19 13 9 6 9 22 14 32 33 8 10 9 11 13 12 15 23 14 24 16 25 17 18 16 26 27 18 28 29 20 30 31 21 34 35 36 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 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 2.5435 -0.8592 -0.8774 0.3543 -5.6565 1.6843 -2.0473 2.7622 -0.8213 1.9017 -3.2566 4.0575 -2.0156 -4.434 3.1971 4.275 -3.1932 -4.4023 2.684 2.5271 1.5766 0.273 1.1317 -3.2887 4.9123 3.3681 5.2834 -3.1678 -5.3129 1.9295 3.6701 -6.5106 -5.6807 3.2473 0.8398 1.523 1.3367 1.5488 -2.3936 -0.615 -1.0715 -1.1007 -0.4853 -0.3248 -1.2543 -2.3909 -1.1422 -0.8391 0.9065 -0.4075 -2.9052 -2.1294 1.6413 0.9842 2.319 3.7728 4.5504 0.321 -3.0643 -2.227 -0.2518 -3.9104 -2.5302 2.7248 1.568 1.9798 2.1524 -0.5393 -2.0806 4.2282 4.1546 5.6034 -1.177 0.4205 0.7473 -0.1613 -0.4841 -0.1212 0.1142 -0.5475 0.2569 0.3624 -0.1133 -0.4904 0.2025 -0.2529 0.4193 -0.007 0.0632 -0.1644 0.3408 0.0303 0.5615 -0.5516 0.7062 -0.1892 -0.8171 0.794 0.0373 0.1319 -0.2714 1.0586 0.7867 -0.5843 -0.5473 -0.6455 1.2517 0.3077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A459F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18123755253482608257 11370993 70 18050846920685639720 12403259 226 18261669268743734157 12788726 201 17903927656453203402 13134695 92 18410569544719776414 13533116 47 18409451422998648295 138480 1 18411136922658411640 14866123 147 16608287184170734146 15196674 1 18337111163808777935 17492 89 18339082575632064559 18186145 218 17821726113812822071 18335252 114 18120926206307235965 18681886 176 18341888572271373274 19930381 70 18338514274054018057 200 152 18340202999412835063 20671657 1 18410858788859808556 21267235 1 18337118873534043727 221490 88 18336272313751568459 23402539 116 18269266863895214679 23559900 14 18411132558538570187 3286 77 18335138665639029350 345986 75 17244966161445465810 474 4 18267018538910311008 5104073 3 18337112267784276307 57124632 79 18268699688068773912 5939293 188 18411700968023042238 67856867 119 18339635736921436127 7364860 26 18410575106670671854 7471813 234 18272079470694790340 84936 182 18339367495182439916 9709674 26 18337674225542118723 9981440 41 17905319985654771600 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.91 9.41 4.47 0.8 9.09 5.1 0.09 -2.73 1.38 -5.46 -1.11 -0.28 0.1 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 88 93 55 94 82 73 64 35 58 23 29 72 50 65 26 83 3 2 78 53 56 69 49 71 31 42 14 90 34 33 22 67 60 85 11 25 75 89 16 38 84 24 36 40 28 91 27 57 76 39 59 48 70 10 81 87 21 63 12 95 79 9 74 20 32 8 77 19 96 54 43 18 62 68 6 66 80 7 61 51 15 92 37 30 46 45 44 17 52 4 86 5 47 13 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.19 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.19 20 -0.29 21 -0.3 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 4 -0.55 5 -0.9 6 0.12 7 0.09 8 0.1 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 21 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 10 12 15 16 rings 6 7 11 13 14 17 18 rings 21 0 0 0 0 0 0 0 1 2