56347993 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 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 13 8 9 12 10 11 13 12 15 38 12 16 14 18 39 8 10 28 29 30 31 11 32 33 34 35 36 37 14 17 16 20 21 19 40 19 22 23 24 41 25 42 26 43 27 44 25 45 46 27 47 48 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 0.1241 -2.7383 -0.6735 -1.5228 -2.8704 2.327 -3.0223 -3.6964 -1.9005 -1.8252 -0.5704 -2.4239 0.2205 1.367 -1.378 -2.2292 1.6866 3.2684 2.8877 -0.5993 -2.3217 4.4159 3.6901 -0.7038 -1.5491 5.1966 4.8411 -2.7028 -3.7696 -4.5019 -4.1827 -1.7293 -2.4326 -1.5332 -2.0795 -0.1351 0.1196 -1.0414 2.3463 1.118 0.0566 -2.9753 4.6932 3.4242 -0.1151 -1.6088 6.0947 5.4637 2.6827 1.0067 2.6573 -1.0095 -0.945 1.7951 2.6694 1.8655 1.7067 3.5023 2.1542 -0.28 2.3245 1.4664 -2.2265 -2.1614 0.235 0.794 -0.203 -3.3442 -3.2682 0.6958 -1.3557 -4.4367 -4.4015 -0.4563 -1.4675 1.9874 3.3422 1.2556 2.5487 1.0997 2.5926 4.1793 4.1293 2.9575 1.3101 -0.7268 2.6493 -0.2978 -3.3687 -3.2506 1.4824 -2.1516 -5.3297 -5.2662 -0.564 -2.3542 -2.2104 1.0068 -0.0084 1.2925 -0.4738 0.2061 -0.8187 0.2978 1.9903 -0.3428 1.3748 0.5681 -1.0373 -0.7131 0.6771 -0.4227 -1.2371 0.2882 -0.6125 0.9787 -1.2834 1.0831 -0.7272 0.1113 -1.0002 0.9518 0.0612 -1.6164 -1.2557 -0.1297 1.0051 2.8871 2.3611 -1.1542 0.5189 1.9801 1.4227 2.1345 0.7462 -1.9877 1.8414 -2.1496 1.7768 -1.4169 0.3066 -1.6561 1.5547 -0.023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035BCD5900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.8219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18266437911641574863 11014199 57 18120942964858174262 11370993 70 18268989774348859280 11552529 35 18201156641734945616 11720765 8 17338407401502341615 12156800 1 16481005802599308055 12422481 6 18121815814144947225 12553582 1 17905907115910143247 12633257 1 18202013092431452304 13004483 165 18334570291163407952 14081887 123 18342449374877491368 14114207 22 17680407971306338151 14251757 5 18265921132270197678 14363568 33 17333390999084588571 14659021 117 18265878332731006834 16728300 4 17751069224463727563 19026451 147 17475787028037920730 19930381 70 17258493349357957074 20578428 11 15078430050962389341 20764821 26 17691975860655408734 20775530 9 17977385267468062774 21344244 246 18049147875274057493 22113638 7 18408325505547991487 23559900 14 17328571234187737799 23728640 28 18409733954210305187 238918 7 18195811765067133454 3027735 51 18266445525927532847 3298306 158 17686901618365391044 35225 105 18126257810486821194 463206 1 17187845862003983310 5080951 261 17751611331410222584 5265222 85 18047779026104711772 5309563 4 17042612478876115842 602551 16 18410012092619795272 6287921 2 16830074111283676483 9795274 37 17471292232771435570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.87 7.53 5.66 1.51 10.53 4.97 -0.01 -0.28 -1.26 -5.4 1.19 -0.28 -0.49 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.1 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 109 40 49 67 87 20 54 112 110 117 58 24 115 81 111 3 35 52 23 116 75 89 98 113 11 100 71 45 66 8 70 37 83 22 44 79 59 27 48 91 21 10 12 62 72 31 46 97 95 99 15 74 69 76 64 106 73 14 102 86 2 32 56 90 101 77 26 7 19 6 94 55 39 105 84 82 42 47 5 34 13 33 43 9 36 78 80 53 85 61 96 28 107 30 17 50 88 57 108 51 38 16 114 103 63 92 65 29 18 4 60 68 25 41 93 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.71 14 -0.24 15 -0.15 16 0.23 17 -0.15 18 -0.15 2 -0.82 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.66 38 0.27 39 0.27 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 0.03 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 4 donor 1 6 cation 1 6 donor 4 2 4 5 12 cation 5 4 5 12 15 16 rings 5 6 14 17 18 19 rings 6 15 16 20 21 24 25 rings 6 18 19 22 23 26 27 rings 7 2 3 7 8 9 10 11 rings 27 0 0 0 0 0 0 0 1 6