58427749 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 16 8 7 7 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 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 8 19 6 7 9 19 20 6 11 12 21 22 10 14 9 10 15 23 16 24 17 25 16 17 18 15 26 27 28 29 30 31 32 20 1 1 1 1 1 2 3 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 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 -3.6383 1.0297 -4.5194 -7.3954 3.1158 1.6224 -0.3322 -2.4712 -3.1342 -1.0698 3.796 3.8242 5.893 -0.9693 -2.365 5.1845 5.2127 7.3778 -4.8906 -6.2707 1.3477 1.3129 -0.631 3.254 3.3082 -0.3845 -2.8525 5.703 5.7534 7.6552 7.8301 7.8094 1.5934 -0.7014 -0.8075 1.0755 0.4436 0.5831 -0.7571 0.3346 -0.8844 0.4196 -0.0956 0.8558 0.1894 -1.9812 -2.0585 -0.2226 0.7288 0.0539 0.4404 0.7903 1.01 1.2677 1.3997 -0.4205 1.2757 -2.8898 -3.02 -0.6458 1.0516 -0.9226 0.8356 0.1503 0.2135 -0.0614 -0.1209 0.1122 0.0766 0.1177 -0.0787 0.0518 -0.1194 0.0748 1.1686 -1.0521 0.003 -0.2499 -0.2721 1.1318 -1.0888 -0.0355 0.0464 0.0826 1.0915 -0.6828 0.2156 2.0528 -1.9114 -0.3685 -0.4067 1.988 -1.9747 -0.4448 -0.6553 0.9666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037B896500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.4079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18041003925949264705 10354089 29 17385161749492307324 10411042 1 17907858758695214327 106641 1 16153436064674126009 11315181 36 17418097649791985544 11646440 116 17846225466389299001 11796584 16 18273217526135073406 12107183 9 17465646902319773936 12236239 1 18040716999983724534 12390115 104 17987809488746599489 12516196 113 12396300356930170879 12596602 18 17167868586225296289 13533116 47 17703228404292796470 13685833 64 8574424336166682757 13914758 101 15123239792458292650 14251764 18 18186519920869742095 14341114 176 16153427242325847500 15042514 8 18196653128002438687 15183329 4 18059860541184909706 15716309 27 13045944611842133080 17834072 8 17847062185720586552 19489759 90 17917712404779911689 20281389 69 18259982669335764660 20645477 56 18342457045499275039 20645477 70 15625954105912781444 21033648 29 17560502006992710826 220451 1 17312819394632684242 2215653 11 17418099810540350030 22224240 67 14923946764763011897 23035841 295 8862942783837526421 23198884 109 15841836634183965907 23402539 116 18201995555968692925 23559900 14 18059849623235826648 2838139 119 18409158910072492829 29717793 49 18410298017346148774 300161 21 18334852844783110128 3004659 81 18409732829767929094 3009799 131 16630526228169976720 335352 9 18412824707324296133 3545911 37 18343865506619164082 4073 2 17968662743742333378 4214541 1 18411136965544209404 5104073 3 17968935430640820184 5385378 56 18271252603749681123 542803 24 17894347795970205830 559249 180 18411980290678409790 59755656 215 18202006491208948030 59755656 520 18410004447235747519 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.61 18.36 1.5 0.88 3.84 0.57 -0.03 -5.73 -0.43 -1.81 0.14 1.12 -0.07 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 23 16 20 4 42 22 41 21 2 10 6 28 30 8 12 14 33 38 18 29 25 9 17 11 34 27 13 31 35 37 43 40 19 15 36 3 39 7 44 5 26 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.4 2 -0.36 20 0.54 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.56 5 -0.14 6 0.42 7 0.08 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 8 9 19 rings 6 5 11 12 13 16 17 rings 6 7 8 9 10 14 15 rings 20 0 0 0 0 0 0 0 1 1