9551957 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 17 8 8 8 7 7 7 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 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 19 19 20 20 21 21 22 22 22 23 24 25 25 25 17 10 14 14 18 12 18 31 11 33 18 19 34 9 10 11 26 12 13 27 28 14 15 16 29 17 30 17 32 20 21 23 35 24 36 23 24 25 37 38 39 40 41 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 26 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 35 36 37 38 39 40 41 -2.2253 -4.8607 -4.7536 1.5817 -0.0953 -1.9642 2.1128 -2.6383 -2.5116 -3.8875 -2.8559 -1.2656 -3.6689 -4.2708 -1.1767 -3.5801 -2.3339 1.2414 3.5231 4.2097 4.1874 6.2841 5.6001 5.5778 7.7706 -1.7798 -3.6644 -4.325 -4.6611 -0.2478 -0.1997 -4.4904 -2.3775 1.6876 3.6865 3.7168 6.1392 6.1009 8.2287 8.1303 8.1141 4.7666 -1.9678 -2.9216 1.7655 0.2097 -2.229 -0.4609 -1.0753 0.3891 -1.4628 -1.9136 0.9688 1.163 -2.3562 2.3225 2.5167 3.0964 0.6247 -0.4741 -1.6564 0.6957 -0.4998 -1.6694 0.6827 -0.5145 -1.4189 -2.2877 -0.6608 0.7498 2.8371 -0.7767 3.1066 -2.813 -1.3515 -2.5727 1.6494 -2.5967 1.6001 -0.2825 -1.494 0.2198 0.6039 -0.651 1.4578 0.2146 -0.2897 1.2763 -0.2651 -0.7989 -0.446 -1.5862 0.4035 -0.2079 -0.3596 0.5027 0.1166 -0.0351 0.203 -0.0817 -0.1517 -0.3731 0.1781 0.0698 -0.2615 0.2897 0.1914 -1.3819 -2.2748 -2.1885 -0.5096 0.3134 -0.4976 0.0346 2.0113 -0.5103 -0.632 0.3631 -0.4364 0.547 -0.7751 0.5243 0.9281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091C05500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6147 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268145538940587759 10595046 47 18409729552602179460 11014199 57 18335425681351255892 11101153 10 18336832013111618316 11315181 36 18040152937802760630 11545043 162 18201994418177016352 11809386 21 18261948566377604650 12107183 9 17617654359343092626 12616971 3 17240776047249067292 12760667 363 18410292553736752511 12788726 201 18335974324683633907 13009979 54 18261683648183841804 13140716 1 18412552037305082489 13583140 156 17703780402137284452 13631057 29 18408601478772050010 14251740 79 17748826353865834475 14461889 52 18342727530451345314 14508225 48 18339066181926122805 14565420 104 17050790131653553257 14790565 3 17546729253201670313 14844126 61 18413386540686355987 14866123 147 18410578349713989067 15042514 8 18410299099477979617 15131766 46 16012170866219010061 15927050 60 18124032322186207343 16087824 20 18340765933241760077 17492 89 18337392737859789308 17844677 252 18341615932368931380 18927931 339 18343584044559043447 20101258 96 18343020025354495929 21033648 29 17560219372264014888 21130935 74 18338508631506228298 21236236 1 18411418397428926234 2303208 19 17632304445898503934 23081809 10 18041000610360995630 23559900 14 18339348742970279081 3004659 81 17895468240947037166 329604 57 18335143141559369422 335352 9 18411414004416088661 3418910 222 18262807388687894644 3610482 184 18043554762470745452 4073 2 18337112272749194794 4214541 1 18340484470194662340 484985 159 17967258619954059043 497634 4 18113617889370254460 5104073 3 18342734092760232736 5309563 4 18266742574698972563 5364581 5 18200014253681373528 5969126 39 18272921744062526789 59755656 520 18192142699455955397 6431902 208 18410290341543868966 77188 2 18195246839887776181 7970288 3 18194963169803313519 9709674 26 18128539267033880710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.81 15.39 4.14 0.93 30.53 3.49 0.02 -7.12 0.42 -8.04 1.17 -1.03 -0.56 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.347 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 29 21 16 34 11 30 26 22 23 17 25 2 33 32 13 3 28 8 27 18 24 15 7 35 12 6 4 14 10 5 9 20 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.28 11 0.39 12 0.12 13 -0.15 14 0.72 15 -0.15 16 -0.15 17 0.18 18 0.69 19 0.12 2 -0.43 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.4 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.85 7 -0.55 8 0.2 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 5 2 8 10 11 14 rings 6 19 20 21 22 23 24 rings 6 9 12 13 15 16 17 rings 25 1 0 1 0 0 0 0 1 12