49877982 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 16 8 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 11 14 17 19 13 30 42 31 43 30 31 10 11 13 11 12 12 15 18 14 16 21 32 17 33 22 23 34 20 24 25 26 23 35 24 36 37 38 27 39 28 40 29 31 29 30 41 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 1 13 16 33 17 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 -4.0213 0.6894 -1.4431 1.8559 6.9744 3.8162 6.5735 -3.6119 -5.7207 -4.1623 -4.575 -5.4828 -2.3665 -2.4453 -3.6661 -1.4 -0.0607 -6.3543 1.8485 2.7906 -4.5517 0.607 -5.8714 1.8468 4.0119 2.4852 4.9276 3.4009 4.6221 3.0824 6.2007 -2.6423 -1.5202 -7.3823 -4.2042 0.251 -6.535 2.6309 4.2602 1.5325 5.3201 1.6509 7.8304 2.3227 1.6141 0.4072 -2.5328 -1.3024 -3.6048 0.7344 0.2804 0.2599 -0.8431 0.8837 -0.8325 0.8716 2.0907 -1.8409 2.9012 2.724 -1.8662 1.7795 0.7021 -2.8588 3.5963 -2.8732 2.9829 0.7719 -0.4142 -0.2748 -1.4607 -1.391 -2.6248 -0.2024 -1.8346 3.809 -1.8878 -3.6543 4.5556 -3.6783 3.3833 1.6375 -0.4649 -2.2183 -3.3223 -1.2436 1.487 0.5869 -0.7038 2.2898 -1.0415 1.8719 -1.9674 -0.0245 0.705 -0.5824 0.7188 -0.1102 -0.0676 0.776 -1.4251 0.9495 0.3582 -0.4949 -0.1026 0.0077 -1.7942 -0.4698 -1.339 -0.7692 -0.6625 0.7864 -0.5543 0.8947 0.2243 1.7064 -1.2534 -1.7815 1.5374 -0.1471 -2.449 -0.8188 -1.6439 -1.3961 -1.2721 1.3068 0.3231 2.8348 -1.5171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F913DE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18272653467103948700 10462674 125 12602281924564183484 10622 236 18190165802669950571 10928967 22 18409727318428180707 11069576 57 17968089764692512226 11135926 11 17603878784375022722 11479125 193 15794004734180121326 11545043 162 16773796982709915537 117089 54 18051700138031375359 11796584 16 18201724994214464777 11963148 33 18341052892205970830 12107183 9 18342747282816477137 12128747 34 15552780425351233145 12596602 18 17917713517377311216 12788726 201 18270123396464657673 13009979 54 18131358535365604001 13690498 29 18334012787814217437 14068700 675 18343022198755588904 14480069 147 18261678190097761355 14705955 166 15410067157998546787 14767858 380 18187094962010748364 14931854 50 18259982682199561159 15001296 14 18196642111088953983 15250474 111 18265328417676313770 15537594 2 18336272249353257513 15728490 51 18201718505257183604 15776043 110 18269011846887427337 17138139 8 18410012152454068602 17492 89 18056758969528471453 19319366 153 17762612194037733373 20775530 9 18341600556069357845 208703 8 18201153368859466983 21054139 6 18334300834406823316 21703447 108 18056462071140338385 23516275 137 17909863987744798115 23522609 53 18052292619868798048 23559900 14 18058722650157138345 24983565 74 17482259823480353703 3004659 81 18339076090320254453 397830 11 17560790053301448552 44880168 125 17346314860536249670 46194498 28 16878228665999496933 463206 1 18337109076649825179 474113 269 17631159966264241983 50080093 196 18191020102152448227 5104073 3 17416978403633834841 6058803 2 17900267399640639904 6691757 9 17559969732028787113 7970288 3 18343301457228312830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.64 16.71 4.31 1.65 2.3 0.33 0.34 -12.34 -5.64 -1.54 0.67 1.1 -1.15 -4.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 15 16 13 11 17 10 6 4 14 8 7 3 5 1 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.16 10 -0.15 11 0.24 12 0.23 13 0.56 14 0.12 15 -0.15 16 -0.11 17 0.09 18 -0.15 19 0.09 2 -0.28 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.09 29 -0.15 3 -0.57 30 0.63 31 0.63 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.5 43 0.5 5 -0.65 6 -0.57 7 -0.57 8 0.29 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 6 30 anion 3 5 7 31 anion 5 1 8 11 13 14 rings 5 2 17 19 22 24 rings 5 8 9 10 11 12 rings 6 10 12 15 18 21 23 rings 6 20 25 26 27 28 29 rings 31 0 0 0 1 1 0 0 1 1