25272481 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 16 7 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 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 7 19 20 9 10 11 11 12 12 8 21 22 9 23 24 10 25 26 27 28 29 30 13 14 15 16 31 17 32 18 33 18 34 35 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.7157 -4.3702 -2.2971 0.0666 0.9161 -3.2005 -4.0413 -2.6275 -3.4932 -2.5742 -1.0166 1.1156 2.4314 3.555 2.5827 4.8301 3.8576 4.9812 -4.964 -4.9609 -2.4513 -3.5578 -4.9797 -3.3452 -1.6149 -3.2012 -3.3136 -4.27 -3.5249 -1.814 3.4755 1.726 5.7054 3.9758 5.9739 2.2888 -0.7215 0.3298 -0.0275 1.9911 -1.6415 0.7409 -2.0684 1.1118 -1.0085 0.7166 0.7371 0.1549 0.9784 -1.2315 0.4153 -1.7946 -0.9712 -0.8534 -1.0014 -1.1438 -2.5217 1.2729 0.967 -2.4533 -2.9232 2.1909 0.9337 -1.0101 -1.2861 2.0627 -1.8992 1.0561 -2.8743 -1.4098 -0.1648 -0.9384 0.8472 0.5012 -0.3862 -1.0741 -0.8608 0.2755 0.5104 1.3774 0.454 0.0193 -0.0378 -0.1092 -0.0219 -0.165 -0.0777 -0.1491 -1.7689 -0.1428 -1.6989 -1.6193 -1.0474 -1.6748 0.099 0.6563 0.5633 1.2661 1.9254 2.1183 -0.1156 0.0269 -0.2189 -0.0667 -0.1925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181A0A100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16773795879119806322 10616163 171 18342460317990444438 11046707 91 18131070441463793122 11315181 36 17775847913017153232 12553582 1 18337972146027532130 12555020 224 18336822014137135023 12916748 109 8934995988671870996 13167823 11 18344145886569202886 13544653 18 18342181080828513744 13583140 156 14907894908393368890 15196674 1 18410858767606706450 15239154 128 8430315736291226910 15375358 24 18260268551270245802 15788980 27 18187367627487126146 15880784 105 17561361790504580466 17834072 14 18335137613672702194 17857418 61 18336259038698824554 18186145 218 16371010736597364288 19141452 34 18341899562944276089 19862831 5 17894346678861984187 200 152 18201717357714496608 20281475 54 18413111662547433400 20645477 70 18411700950658985518 20871999 31 18334285458028433909 21250096 35 18342455945729074032 21267235 1 18411146843673870435 221490 88 18191310587552813370 22485316 2 18411982451336590264 22646028 1 18273496762789594770 22646028 28 18343863329097281342 22854114 59 11096165244706641133 23402539 116 18114180835355592968 23402655 69 18335144163714203868 23557571 272 18199755752310349884 23559900 14 18341886424623980880 27216 239 10159705698615406615 2871803 45 18334294241299935442 34934 24 18334011661978436344 4214541 1 18340769256095227497 46194498 28 17460027599042969103 4921388 177 16805611407890172515 5104073 3 18412547613351079288 5283173 99 18188197702631491917 559249 180 18339357457537816583 602551 16 15625933292205768574 633830 44 17167868568923964440 9709674 26 18339931389975814926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.36 10.04 2.19 0.95 5.2 0.03 0.04 -3.02 -1.62 -0.57 -0.17 -0.98 -0.18 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 6 32 24 17 28 20 26 4 22 7 13 12 29 25 8 11 5 27 30 21 15 19 10 14 23 18 3 16 1 9 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.37 11 0.46 12 0.46 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.45 2 -0.91 20 0.45 3 -0.82 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.51 6 0.5 7 0.5 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 2 donor 3 3 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 13 14 15 16 17 18 rings 7 2 3 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1