20054971 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 8 8 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 7 53 22 23 4 7 8 14 5 9 28 6 13 29 10 11 30 12 17 11 31 32 12 33 34 15 16 19 35 36 37 38 18 39 40 41 42 43 18 21 20 44 45 46 47 48 49 50 51 52 22 54 55 22 56 24 25 57 26 58 59 27 60 61 27 62 63 64 65 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 1 1 1 1 1 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 3 4 7 8 14 1 1 4 3 9 5 28 2 1 5 4 6 13 29 1 1 6 5 10 11 30 1 1 7 1 12 3 17 2 1 10 6 16 15 19 2 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 6.4326 -4.6153 4.0253 3.3199 1.831 1.1014 5.4993 3.3465 4.2251 -0.4281 1.8355 5.6479 1.187 3.9464 -1.0441 -1.1749 5.8521 -0.3049 -0.6328 -2.6985 -2.4841 -3.2504 -5.2396 -6.637 -5.5059 -7.4882 -6.7461 3.3659 1.7354 1.1551 3.8112 3.4716 3.9919 4.1271 1.4066 1.6854 6.2214 6.1785 1.581 1.4633 4.4603 4.4162 2.9212 -0.8221 -0.9506 5.201 6.8853 5.8053 -0.7862 -1.6783 -0.0497 -0.3498 7.3244 -3.157 -2.9696 -2.9263 -4.6827 -6.6775 -7.0127 -5.74 -4.6776 -7.5936 -8.4957 -7.3709 -6.4549 -1.0191 0.0938 -0.5511 0.7757 0.7873 -0.3821 -0.1992 -1.6629 1.8361 -0.424 -1.7393 1.2673 2.1367 -0.917 0.9755 -1.3952 -0.3052 2.0988 -0.8953 -1.3884 1.0624 -0.0036 0.6147 1.103 -0.4996 -0.1655 -1.2038 0.9247 0.6606 -0.1548 -2.6332 -1.4855 1.9948 2.8019 -2.48 -2.1359 1.8728 1.3256 2.5052 2.8777 -0.187 -1.8905 -0.9872 -2.4249 -1.1216 0.3 0.0183 -1.3463 3.067 -0.8144 -0.3021 -1.9451 -0.6675 -1.8684 -1.9949 2.0549 1.4404 1.6351 1.7685 -0.0681 -1.2004 -0.5276 0.0239 -1.5963 -2.0517 -0.5826 0.8534 -0.2548 0.0924 -0.2773 0.4504 0.117 0.5624 -0.5254 0.0664 0.2785 -0.3716 0.0789 -1.7658 0.2098 1.0253 1.6057 0.1959 -1.3962 0.8426 0.4074 0.6763 -0.3135 0.0358 -1.3142 0.0724 -0.7694 1.1821 -1.3609 1.5277 0.3507 1.6373 -1.5843 -0.0191 0.9629 -0.7295 0.3398 -1.3294 1.0345 -0.6809 -2.3994 -1.9493 -2.1376 0.8945 2.0661 2.2422 1.7808 1.9438 0.3196 -1.715 -2.107 -1.5235 -0.4188 1.7156 -0.0287 0.3705 -0.7697 0.9913 -0.7506 -2.2952 -1.4434 1.1016 -0.312 -1.5781 -0.1384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013203BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 16845283973521377450 10835480 77 18115870870147549252 10906281 52 18340223920287698067 11089746 13 18333447651321067051 11578080 2 12469797272298428740 11719270 70 18411415098984227042 11796584 16 16370730335562763290 12011746 2 18407761430360552737 12166972 35 18335422391633023957 12236239 1 18131632287842760445 12516196 113 18202281403132764889 12596602 18 15554449591476567322 12838862 33 18336532907214613752 13533116 47 17822567205911805378 1361 2 18272654523761213031 13668630 136 17989210343547569839 13862211 1 18410854347768652968 14251764 18 18409448107194283109 14528608 73 18412827992789323175 14856354 85 13118007699892234729 15131766 46 16372715074710799764 15142383 8 16370437856695236142 15183329 4 18334010588811553617 15196674 1 18335426819764606178 15849732 13 17846495941527236501 17349148 13 17989213655220373867 17492 89 18050283674843562402 18608769 82 17895482535621825635 18681886 176 17917421069201861307 200 152 18131350813224752505 20028762 73 18202563973284185126 21150785 3 17846780745087712021 21236236 1 18338518539341723329 21267235 1 18411987931783327748 21285901 2 18270688571337654364 23035841 295 17704353282345036583 23402539 116 18342455937724883741 23522609 53 18127439858860782097 23559900 14 18264204876028614297 23569917 315 18413394224072736134 23569943 247 17770797718461964990 24771293 8 18273212019380494688 255183 451 18124600774220341990 2838139 119 18113614582577875253 29717793 49 18202287991638626380 3004659 81 18186803578228032776 3009799 131 18411417310971070425 335352 9 18334861623944371598 34797466 226 18202008732627722093 34934 24 18408885161203688818 3545911 37 18187366532312722267 4072396 5 18334569140708025090 4073 2 17677057952691939267 4325135 7 18272088288083177645 4340502 62 17095242509904541818 5104073 3 18262525904550576512 5283173 99 17895467021503749845 54039377 194 11599465576727634132 59755656 215 18187649072473315042 59755656 520 17458339771728436291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.91 17.75 1.87 1.16 15.86 0.42 0.18 -0.99 1.83 -0.88 -0.05 -0.39 -0.35 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 13 0.14 15 -0.14 18 -0.29 2 -0.36 20 0.14 21 -0.15 22 -0.06 23 0.28 49 0.15 53 0.4 56 0.15 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 5 23 24 25 26 27 rings 5 3 4 7 9 12 rings 6 10 15 16 20 21 22 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 15 18 rings 27 6 6 0 0 0 0 0 1 1