58470602 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 14 16 12 36 11 12 7 10 11 14 15 8 12 27 9 28 29 10 30 31 32 33 13 14 34 35 16 17 19 18 37 20 21 20 38 39 22 23 24 40 25 41 26 42 26 43 44 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 7 5 8 12 27 3 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 -0.1772 -5.3282 -2.3852 -4.8357 -4.3554 0.0669 -5.2449 -6.6377 -6.5324 -5.1111 -2.9897 -5.1087 -2.2449 -0.7921 1.3227 1.3893 2.5018 3.7012 2.5906 3.7427 4.9082 5.2426 5.7368 6.4058 6.9001 7.2345 -4.9464 -6.8466 -7.4358 -7.2817 -6.6597 -5.0665 -4.6817 -2.3385 -2.6971 -5.2428 2.4623 2.6304 4.6755 4.6077 5.4909 6.6664 7.5454 8.1402 2.6236 -2.8698 -0.4119 -2.313 0.2421 0.4211 -0.58 -0.0209 0.5361 1.075 0.3087 -1.9907 1.3363 1.3434 0.7301 1.9062 -0.0246 0.4134 2.3522 1.5868 -0.3626 -1.3642 -0.109 -2.1124 -0.857 -1.8587 -0.5179 0.8002 -0.7634 1.3037 -0.2725 2.1094 1.0241 1.08 2.3223 -3.7999 -0.9413 3.2672 1.9295 -1.5749 0.6681 -2.8923 -0.6597 -2.4412 -0.5979 -1.2003 -0.894 0.9546 0.1294 0.722 -0.6807 -0.4152 1.0024 1.0615 -0.098 -0.1921 0.7162 0.3553 0.2201 -0.5331 0.4035 -0.1653 -1.1072 -0.9106 0.0233 -0.888 1.1163 -0.7065 1.2978 0.3865 -1.7326 -1.1118 -0.5098 1.2149 1.7319 0.7041 2.0657 1.7776 0.5641 -0.9004 0.9872 -1.6902 -1.3544 -1.7455 1.8362 -1.416 2.1488 0.528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037C30CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.8218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15123784085527389256 10162869 55 12535049920543366817 10369192 42 12540695908314130475 10670039 82 14129049288311297206 10753850 27 18187082828469771432 11963148 33 18263638486171034986 12166972 35 18408605859929349096 12236239 1 18341896302800685609 12422481 6 17632860810918097966 12616971 3 18335432274394729633 12760667 363 18333732394704878793 13533116 47 18410576206446732504 13540713 4 16662076817931171832 1361 4 18046070625242553691 13668630 136 18260267438541491163 13685833 64 18334858295054618656 13782708 43 17313099778312966826 13862211 1 18259984843205914336 14068700 675 18335139761426142060 14211702 104 18339930406112085330 14347332 77 18187364277465928804 14556957 393 16226626065346528150 15021287 119 18187654596017814893 15183329 4 17894628153854811538 15188451 53 18272366447772650408 15419008 91 18265592365145528120 15728490 51 18341326778227714948 1577012 14 18340211872509229253 17857418 61 18410293622682169985 18222031 100 18260269621229019576 18603816 31 17774988104142019223 19784866 240 18409452474801782228 20028762 73 18411981352152666286 20281389 69 9439404622999615406 21033648 29 14764081029975780609 21130935 74 18273213114559867826 21267235 1 18260554394023286296 21315763 191 18341615932115496517 21424621 283 9583514322286634716 21585482 111 10807669877837762162 21585483 132 18264190547622796755 21623969 137 17275386478373380270 22224240 67 13254786932843589228 23035841 295 18408605846911740427 23081809 10 18343025535929197645 23522609 53 18118999989909230588 23559900 14 18337667646106252977 249057 3 18333447626263705757 2748736 6 10592040241793550610 2838139 119 7997965761132064378 3004659 81 18186238437677636712 312425 54 17846224293498970258 3383291 50 18335422400186237419 3472631 163 8574416639711830592 34797466 226 12829212152413374576 3504750 166 18269836402386431776 397830 11 17417234550697504706 4340502 62 16056879109612277372 465052 167 18411987974812174404 5104073 3 17916875741468010233 531348 171 18333448730091328397 559249 180 18413389831068940229 5758199 1 10375867489391019125 59682541 35 10519696835447304885 59682541 52 12829484802245109736 7970288 3 18408884019043380126 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 20.95 2.63 1.14 0.95 0.37 -0.06 14.7 -2.4 -0.23 0.8 0.19 0.07 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 106 121 117 115 149 67 89 104 29 176 151 167 68 61 79 156 53 71 63 57 172 60 135 33 100 5 94 154 150 40 161 65 52 126 85 129 84 143 108 132 90 74 23 168 103 158 142 95 128 107 148 119 98 152 66 127 38 131 93 130 41 136 56 122 4 62 109 25 81 123 54 141 30 99 28 46 75 178 112 22 55 110 72 7 83 162 177 155 125 87 160 82 16 80 42 139 24 171 163 6 140 64 124 12 10 170 180 35 21 76 144 101 14 118 36 174 116 147 8 37 88 105 166 58 11 3 91 17 169 113 164 31 50 32 15 43 19 145 102 137 133 138 49 70 157 114 77 2 78 153 47 111 69 13 27 146 20 134 51 165 86 9 45 39 48 179 34 175 26 18 96 92 59 120 73 159 44 173 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.3 11 0.57 12 0.66 13 0.24 14 0.2 15 0.23 16 0.04 17 -0.15 19 -0.15 2 -0.65 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.57 7 0.36 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 2 4 12 anion 5 1 6 14 15 16 rings 5 5 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 26 1 0 1 0 0 0 0 1 3