57201152 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 20 20 21 21 22 23 24 25 25 26 26 28 28 29 30 30 30 17 18 14 16 11 27 30 27 17 19 10 11 13 10 12 15 11 20 21 31 27 32 33 22 34 23 24 22 37 17 35 36 19 25 26 23 38 24 39 40 41 42 28 43 29 44 29 45 46 47 48 49 1 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 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 4.6473 2.1607 -3.285 -4.7949 -4.5288 5.4107 -4.2767 -5.305 -1.7224 -4.1874 -3.0809 -5.2099 -5.4835 0.8828 -6.5118 3.0255 4.3772 6.2984 6.5203 -1.3248 -0.8171 -6.6009 -0.0223 0.4855 7.3234 7.8149 -4.804 8.5953 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2012.11.26 86.715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411138021905775658 10299344 5 18335985277430447804 10391435 84 18410564115628004128 10462674 296 17769642432378379519 11103572 155 18336827494568658814 11135609 99 18409732893153072437 11315181 36 18261115136706869953 11475781 23 10737554004617944626 11477941 20 16515680035541970341 11497681 19 18261394515960417588 11524674 6 17346874546778288215 117089 54 18118970440966627371 11763389 116 18131352981630285118 11801155 225 18335693910913258818 11963148 33 18261950757355043674 12522641 126 18117561953892078052 12522641 68 17173186726232146773 12643181 29 18410011027272765971 13165053 68 18192719071577406396 13690498 29 18114177541100443789 14178184 131 18201718500340114199 14268113 111 18200882756346574478 14344974 204 18199471132975188494 14856354 85 18343021077658244605 15352257 5 18413107239058146590 15467298 65 18115014217762563906 15728490 51 18408041827896558156 17324776 126 17483940950572629943 17492 89 17906168805006392251 18608769 82 18411698786306509746 19611394 137 18273216413052572744 21133665 82 18337671911272079983 21150785 3 17749112158644326064 21424621 283 10952052251707584348 21756936 100 9295288322928637729 21781051 124 17775575230555831950 23516275 137 17972896755929189059 23559900 14 18337101354710876129 23569943 247 14619680995221114876 2838139 119 8646766677503321946 335507 130 18040443191676897444 395649 100 17967820474748679434 397830 11 18199457930582719960 4017518 198 18410568454405167103 44426695 248 15984261983739968902 445580 160 18412262830980504873 44802255 64 17385994020150204573 4625314 4 18335139774432175140 5385378 56 14189297015972929220 54039377 194 18040725796641217147 54583773 228 18336835299262421852 57527293 21 17913500301306318317 58902169 19 17530973479625151820 59521270 166 18115303363998711957 6441014 3 17979073018403021555 6691757 9 18342745071050673041 68570916 9 18335426794169557964 8863177 126 18271520996171248728 999808 66 18202565068727172204 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.78 26.05 4.45 0.96 46.17 6.15 0.05 12.6 1.97 -10.58 0.04 -0.33 -0.04 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 63 102 71 82 135 86 116 104 25 47 32 119 68 77 108 35 45 88 90 92 134 156 148 72 137 59 152 145 139 53 7 151 12 34 94 10 67 28 36 132 120 107 78 79 95 40 46 74 110 113 37 2 130 98 146 123 142 138 15 33 19 154 141 111 9 150 39 8 114 24 105 87 106 57 30 149 85 103 109 52 124 96 18 20 42 29 91 5 125 51 84 126 54 153 48 155 100 43 143 101 31 26 115 93 65 129 64 16 69 121 97 70 73 133 58 136 17 128 6 122 117 147 144 11 27 140 118 61 76 60 55 22 49 50 66 81 83 131 14 38 3 127 13 21 4 80 41 99 56 112 23 44 62 75 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 -0.15 11 0.4 12 0.2 13 -0.15 14 0.08 15 -0.15 16 0.46 17 0.2 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 0.09 8 -0.14 9 0.09 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 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 17 18 19 rings 6 18 19 25 26 28 29 rings 6 7 8 10 13 15 22 rings 6 9 14 20 21 23 24 rings 30 0 0 0 0 0 0 0 1 1