51396079 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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 -1 7 -1 11 1 1 1 1 1 2 2 5 6 7 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 22 23 24 24 24 3 4 10 12 19 21 18 23 11 11 13 18 29 23 21 14 15 16 17 16 25 17 26 27 28 19 20 22 30 22 31 24 32 33 34 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 10 -1 1 23 6 24 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 4.5034 -4.0818 4.784 4.9561 -1.814 6.879 -7.3352 -5.3889 -1.3932 5.0427 -6.0736 2.7676 -0.0058 2.1365 2.0121 0.7498 0.6256 -2.1937 -3.6552 -4.7223 -5.4362 -5.8789 6.3071 7.2149 2.7068 2.4818 0.3363 0.0491 -1.875 -4.6778 -6.905 8.2657 7.0409 7.1634 -0.1397 -0.2722 -1.3758 1.1324 2.4372 -0.4355 -1.5462 -2.5375 0.1312 -0.2572 -1.4801 -0.0601 0.0673 1.1761 -1.2327 1.2398 -1.169 1.2717 1.0163 1.8722 -0.2389 1.0569 -0.3405 -0.3158 2.1009 -2.2074 2.233 -2.0907 -0.7655 2.9493 1.3806 -0.4103 -1.1654 0.6366 -0.6834 0.0708 -1.4056 -1.2381 0.0778 2.2806 0.2205 0.0008 -0.1061 0.86 0.1316 -0.5134 -0.2413 -0.3755 -0.5151 -0.2394 -0.379 0.0409 0.1337 0.2797 0.1779 0.3086 1.1732 -0.0593 -0.3642 -0.6124 -0.1358 -0.3802 -0.1208 0.3565 0.4114 0.2502 -0.7221 -0.5906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 03103DEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130782387092986008 106641 1 18410568518639395560 11315181 36 18409451388881957521 11646440 116 17275103938292227248 11719270 70 18411698764383715662 11724838 91 18261111898738657916 11963148 33 18409163311939951254 12166972 35 17748830730374413652 12236239 1 18041000643613224485 12516196 113 18202848746653132993 12730499 353 17275106103340840070 12838862 33 18341320129739874543 13073987 5 17417535705214358648 13533116 47 16950562148089565864 13668630 136 14779270791180967608 13862211 1 18259704501446552277 13914758 101 16009021753263388757 13964095 4 8574712416396802346 14251732 16 18343301483177204432 14251764 18 18113621201201411204 14461889 52 18273494576831219394 15048467 5 12607401096479520664 15183329 4 17458345247178281034 1768 4 16486679377557073496 17834072 8 11386370335442041324 17857418 61 17894347765689189778 18335252 98 18131075935202004502 20028762 73 18410857676511440374 21054139 6 18187365441338703875 21130935 74 18200596895432046754 21267235 1 18339935887196626247 21521721 280 15985101925219926110 22149856 69 18059594463623679499 22224240 67 16774077380214448183 23035841 295 18334861623849250521 23081809 10 17458354021812375484 23402539 116 18260548913977189717 23522609 53 17897757342573658381 23559900 14 18341891914198833449 29717793 49 14056723426927735110 3004659 81 18260558809893043844 34797466 226 17346329232166883836 397830 11 17273967115872093866 4214541 1 18411987940890551885 4325135 7 18407763642500877551 4340502 62 17561361773630660230 5104073 3 17987522506888209067 59682541 35 18130781287755477256 59682541 52 13984652642792144432 67856867 119 18335144227859762357 7495541 125 18343304798712959689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.73 20.5 1.88 1.04 0.53 0.16 -0.34 6.11 -5.33 -3.27 0.12 2.46 0.1 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 8 5 3 2 7 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.5 10 -0.64 11 0.96 12 -0.01 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 0.05 2 -0.28 20 -0.15 21 0.22 22 -0.15 23 0.25 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.65 30 0.15 31 0.15 4 -0.65 5 -0.57 6 -0.86 7 -0.52 8 -0.52 9 -0.55 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 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 5 2 19 20 21 22 rings 6 12 13 14 15 16 17 rings 24 0 0 0 1 0 1 0 1 2