2213073 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 8 8 8 7 7 7 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 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 13 13 14 15 16 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 14 23 15 24 17 7 9 8 10 17 20 35 8 12 13 10 14 15 12 16 17 30 16 31 18 19 32 21 33 22 34 25 26 23 36 24 37 38 39 27 40 28 41 29 42 29 43 44 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 4.2449 5.1935 -3.5129 1.4405 1.8509 -4.364 0.4008 0.6086 2.6752 2.8775 -1.9946 -0.9 -0.492 3.7336 4.1738 -1.7897 -3.3422 4.3652 4.6295 -5.759 5.3315 6.0248 5.2184 6.3186 -6.2462 -6.6038 -7.6198 -7.9774 -8.4854 -1.0531 -0.3442 -2.5978 4.1609 4.0388 -4.1019 6.024 6.7282 5.7298 7.2301 -5.6436 -6.2189 -8.0169 -8.6516 -9.555 -2.012 0.6664 -1.5922 -1.0838 1.6549 0.4243 -0.2447 1.1422 -0.5512 0.7988 0.1081 -0.7407 1.9817 -1.5131 1.4239 1.4752 -0.4362 -2.0584 2.6501 0.1823 -2.9541 2.649 -2.8899 1.4202 -1.0451 1.1786 -1.2835 0.9403 -0.2909 -1.8149 3.0555 2.1822 -1.8415 3.4505 1.3368 -3.5692 3.4439 -3.3787 0.9522 -1.8621 2.1411 -2.2416 1.7132 -0.4764 0.8746 0.4399 0.7344 -0.0793 0.146 -0.1108 0.071 0.1851 -0.1161 -0.005 0.271 0.1159 0.3399 -0.2793 -0.0376 0.3834 0.3145 -1.3692 -0.4533 -0.1564 -0.8527 -0.2162 0.5166 0.3276 0.2593 -0.6149 0.2149 -0.6591 -0.2442 0.0215 0.4373 0.5435 -2.4081 -0.8761 -0.4736 -1.4087 -0.417 1.3329 0.6695 0.6265 -0.9402 0.5377 -1.0165 -0.2786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021C4D100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6721 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339080367849828912 10411042 1 18122626055847730726 10673678 19 17898865800976839012 10835480 77 18408039632846834657 11408170 132 18334862667052232597 11578080 2 13263546841040746004 11719270 70 18341890805448236058 11963148 33 18266454489741420978 12236239 1 18060140921308826801 12516196 113 18273215313725528665 13073987 5 18342460322549201345 13383665 225 17822308859518899364 13533116 47 18273213088631399250 1361 4 18340205297531906223 13782708 43 18114180783658327599 13835254 42 18340770351555455584 14118638 360 18202570565895499384 14251764 18 18131917070466632601 15082195 135 17968956252864259212 15183329 4 18340773659111666337 15483637 11 18124314067340643807 15510794 2 18186803600320158499 1577012 14 17917705834271389535 15890870 6 18196654228078939320 17492 89 18198627627668216614 18335252 98 18336831995894156603 20028762 73 18201720591931229935 20157964 124 18410293618661372762 20554085 129 17987789852583344960 21130935 74 18341897381512801379 21267235 1 18342179912344467903 21279426 13 18335136445832098381 21344244 78 18058718119024072840 21781055 127 14851880288769885452 21792934 111 18270387313472409920 22149856 69 18060146401513069185 22956985 138 16340913628753666934 23081809 10 17632302250837724177 23522609 53 17844836787572758049 23559900 14 18407759243979567195 24771750 20 17756718790201737637 25269216 80 15430905218385671491 255183 451 18200321992562063838 3004659 81 18260549991745039907 3633792 109 18410858728878128513 4073 2 18041845141827001603 4340502 62 17313097579521761722 45377200 153 15912765128580358223 5104073 3 18342746165454534928 57359948 33 17749111080311721012 6441014 3 17260752846176426934 6698420 124 18261966142333151393 9831232 110 17772761480488106991 9962374 69 18271800195158807358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 22.78 2.94 0.81 38.61 0.63 -0.09 1.34 -2.68 -6.88 -0.23 -0.3 0.23 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1283.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 13 11 15 14 19 6 7 18 17 1 5 16 12 8 3 9 4 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.28 10 0.36 11 0.09 12 -0.15 13 -0.15 14 0.09 15 0.09 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.28 20 0.12 21 -0.15 22 -0.15 23 -0.01 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.55 7 0.31 8 0.31 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 14 18 21 23 rings 5 2 15 19 22 24 rings 6 20 25 26 27 28 29 rings 6 4 5 7 8 9 10 rings 6 7 8 11 12 13 16 rings 29 0 0 0 0 0 0 0 1 2