55771972 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 16 9 9 8 8 7 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 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 23 24 24 25 10 13 19 23 16 40 16 10 14 8 9 26 27 11 28 29 10 12 16 30 31 15 32 14 17 18 19 20 21 33 22 34 24 23 35 22 36 37 25 25 38 39 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 9 7 10 12 15 32 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 2.0111 -2.2145 -5.3025 -1.3341 0.0059 2.3301 -0.5223 -0.2441 -0.0325 1.4284 -0.9351 -0.9045 3.6243 3.5947 -2.365 -0.6777 4.8291 4.8157 -2.9614 -3.1561 6.0231 6.0188 -4.5433 -4.3487 -5.1396 -1.5923 -0.0254 0.8373 -0.5725 -2.0178 -0.5903 -0.536 4.8401 4.824 -2.7077 6.9668 6.9574 -4.8128 -6.2197 -1.1823 0.1044 -3.2428 0.6582 4.5664 4.5482 -1.045 0.2101 1.7215 -0.5663 -0.568 2.4564 -1.1909 -0.2617 -0.8766 -1.2433 3.9465 -0.0217 -1.2643 -2.2812 -0.2506 -0.4151 -1.0285 -0.2956 -2.3263 -1.3336 0.0691 -0.1957 1.9016 2.1645 2.3086 2.0646 -1.7441 0.4568 -1.7442 0.5619 -0.2386 -1.3277 -3.1343 -1.3683 5.5355 -1.3726 0.9256 -1.3476 -0.7014 1.1303 0.9142 1.5244 1.4651 0.3184 0.0882 0.3135 -0.4999 -0.886 0.3692 -0.3524 0.3139 -1.5661 0.9627 0.3638 -0.9306 -0.9567 0.2912 -0.7925 0.5018 -0.0764 1.7105 2.4161 1.4155 2.4146 0.3911 -0.6485 -1.3621 -2.5406 1.9372 -1.4967 -1.4661 0.7497 1.0595 0.031 -0.6968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035303440000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.2484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18334579078671750972 11421498 54 18260545584924011083 11833330 49 18411134719034110488 12166972 35 17967819387515097252 12236239 1 18040151821079985318 12516196 113 18340768238293668270 12788726 201 18336539404824665946 133893 2 17838642280362745841 13540713 4 17901374912845170671 14251757 5 18334853879722951333 14294032 229 18124889949197695144 14347329 18 17025123295654713197 15183329 4 17603862304090285126 17357779 13 17846775200459045089 17980427 23 17489042542716514657 1813 80 18059866102740205551 18769570 83 18342181025368511145 200 152 18186240649607295994 20600515 1 17845392070481326383 21285901 2 17917435272252618759 21304303 282 17904745705240337773 2132832 1 18333171670214612028 21641784 216 18338530663744022796 22182313 1 17559368337500839200 22224240 67 11169914970703743471 23175994 123 18342461482327280783 23366157 5 17761488492874239783 23402539 116 18272373052978690415 23419403 2 17416942032896256584 23536379 177 17676203576481038750 23557571 272 18130228160149746180 23558518 356 17975981959797414659 23559900 14 18338230570220863402 266924 1 18042117653343953226 266924 87 18268712705745252903 3004659 81 18040713667474926282 314173 85 17704076204761053682 469060 322 18270417017561083777 68521 5 18412825755037658336 6913067 236 17703785908253820102 7164475 11 18339082567157265006 7226269 152 18408882906519788611 7495541 125 18264775539922679411 81228 2 18129958775252656185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.07 12.06 4.06 1.37 8.09 7.42 -0.05 -8.21 -3.21 -3.88 1.14 0.46 0.21 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 11 93 101 108 41 77 99 56 98 42 102 62 61 116 118 121 84 123 106 110 23 47 87 63 54 45 120 81 113 40 79 88 2 49 117 68 131 126 105 112 58 107 125 97 124 52 65 44 109 111 100 30 122 114 130 80 38 83 115 60 129 103 67 64 104 69 128 29 17 94 76 71 34 91 75 74 50 89 15 8 48 24 53 57 55 127 86 51 119 33 95 35 66 16 25 132 72 22 14 85 13 82 9 21 78 59 20 39 90 37 1 26 7 92 70 12 31 32 10 6 27 73 28 36 46 96 18 19 43 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.33 11 0.06 12 -0.18 13 0.04 14 0.23 15 0.03 16 0.66 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 3 -0.19 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.5 5 -0.57 6 -0.57 7 0.14 9 -0.09 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 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 16 anion 4 7 8 9 11 hydrophobe 5 1 6 10 13 14 rings 6 13 14 17 18 21 22 rings 6 15 19 20 23 24 25 rings 25 0 0 0 1 1 0 0 1 1