5311027 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 63 64 65 66 67 8 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 8 40 9 41 15 54 25 25 29 61 7 8 11 31 9 12 32 10 33 10 34 35 36 13 37 38 14 39 16 42 15 43 17 44 18 45 19 46 47 20 48 49 21 50 51 22 52 53 23 24 25 55 56 26 57 27 58 28 59 28 60 62 30 63 64 65 66 67 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 1 2 1 2 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 1 1 1 1 1 1 1 6 7 11 8 31 2 1 7 6 12 9 32 2 1 8 1 10 6 33 2 1 9 2 7 10 34 1 1 15 3 17 14 44 2 1 12 7 39 14 43 15 2 1 13 11 42 16 18 45 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 57 58 59 60 61 62 63 64 65 66 67 -5.219 -6.1643 -1.8815 4.0697 4.4726 -3.4651 -3.8968 -4.7922 -5.2464 -5.7733 -2.4044 -2.9049 -2.0613 -2.3328 -1.3378 -1.0675 -0.0173 -0.174 0.8522 1.2942 2.1056 2.2193 3.2839 2.0869 3.6749 4.4433 3.2465 4.4246 5.8941 6.6711 -3.0908 -4.0645 -4.7325 -5.1572 -5.7352 -6.8038 -2.7613 -1.5187 -2.6388 -6.0826 -7.0064 -2.6666 -2.5987 -1.1507 -0.899 0.5584 -0.2168 -0.4445 -0.2871 0.2713 1.124 1.4008 1.6124 -1.986 2.1657 1.8895 3.3106 1.1748 5.3609 3.2322 4.0482 5.3275 6.0863 6.1951 6.3899 6.4809 7.7455 1.6463 -1.1752 -4.4202 2.5762 1.3063 1.1445 -0.3233 1.8462 -0.2386 1.1891 1.3592 -1.1672 2.812 -2.267 -3.1118 3.4149 -3.2109 2.7105 -1.9473 2.7968 -2.0143 2.0212 -2.5202 -1.5708 2.0217 -2.5823 -1.6331 -2.139 1.1271 2.3492 1.5091 -0.7541 2.9258 -0.4493 1.7231 1.2081 1.0016 0.7472 -0.8528 2.0818 -1.0729 3.4049 -2.5866 -2.7191 4.4767 -4.0623 -3.464 1.6665 3.2085 -1.07 -1.7583 2.3981 3.8464 -4.8158 2.4507 0.9777 -2.8695 -1.1752 -2.9753 -1.2875 0.8849 -2.1867 0.9226 0.2504 3.2334 2.5715 2.1852 -1.6539 0.3261 1.2771 -0.5249 1.3783 -0.0066 0.1417 -0.3116 0.8765 0.6586 -1.0749 0.88 -1.2216 0.3687 1.1153 -0.5525 0.3377 0.4274 0.4222 -0.002 -0.4134 0.9353 0.1358 -1.7359 0.4971 -0.6371 -2.5088 -1.9594 1.1903 1.6344 0.9618 -0.8563 -0.1378 1.9487 1.6158 0.2896 -2.0498 -0.8776 1.8867 -1.7535 0.8014 -1.9022 -0.6364 2.1208 -0.7124 0.7264 -0.7129 0.6002 1.3988 0.1101 1.469 -1.0196 -0.0448 0.3945 1.943 1.001 1.1645 -2.1749 -0.2092 -3.5383 2.1996 -2.5609 0.1317 1.7722 1.0529 2.6898 1.5069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510A3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17901970550929915606 10864689 126 18121501241696669679 12422481 6 18340758347801072472 13402501 40 18410854373638839544 14647877 51 18341049623592543250 14725015 67 18193278498697373319 16067689 134 17118330901485492873 16112460 7 18199765656098753145 17909252 39 18200041616758993494 20642791 35 18267303119723396097 20721686 56 18408884040153960267 20764821 26 18408322163862942430 20775438 99 18271511035957967022 23559900 14 18260834739750834701 238918 7 18271521022320678360 4093350 32 17346605131616095821 437795 96 18411420639607960010 508706 21 18335987587400348606 532947 4 18409724059275840701 59755656 215 18413108360202912000 6823239 73 18338514119223848312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.93 14.01 5.41 1.67 0.52 1.31 -0.69 -5.14 2.34 -2.51 0.63 -1.61 0.37 4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 90 82 93 145 55 37 83 61 66 127 22 58 108 70 23 34 43 78 144 76 114 79 138 69 102 136 9 59 130 21 8 107 57 142 12 64 15 91 48 88 3 101 87 121 120 54 20 126 124 44 67 137 117 16 53 73 39 65 131 128 4 140 41 112 11 133 46 77 80 92 132 26 42 125 28 135 7 52 96 110 113 97 72 111 119 85 35 45 38 100 30 74 86 51 40 99 6 84 27 123 32 62 63 18 13 31 94 49 68 5 118 47 71 29 89 24 103 75 60 33 50 81 139 106 36 10 134 143 116 2 115 129 25 109 105 122 19 98 95 14 17 104 141 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.14 19 0.14 2 -0.68 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.68 39 0.15 4 -0.57 40 0.4 41 0.4 42 0.15 43 0.15 45 0.15 5 -0.73 54 0.4 57 0.15 58 0.15 59 0.15 60 0.15 61 0.37 62 0.15 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 4 16 18 20 22 hydrophobe 5 6 7 8 9 10 rings 6 21 23 24 26 27 28 rings 30 5 5 0 2 2 0 0 1 2