69480999 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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 11 6 6 10 11 24 12 21 9 11 13 12 22 16 17 14 15 23 15 21 25 18 26 19 27 20 28 20 29 1 2 1 2 1 1 1 1 3 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 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 7.4609 0.8099 -4.723 -4.5147 1.5743 -4.1789 -5.846 -0.7846 -1.8242 2.9811 0.5891 -3.1414 -1.0622 -3.4191 -2.3793 3.5434 3.8043 4.9287 5.1896 5.7518 -4.76 -1.6128 -0.2919 1.2754 -2.5793 2.9732 3.3795 5.3541 5.8188 -0.2261 -1.636 -1.9485 -1.6241 0.4653 -1.3856 1.8242 0.0042 -0.8958 0.3001 -0.4698 -0.4404 1.3599 0.9153 1.8154 -0.9227 1.3604 -1.0855 1.1977 -0.0253 1.4174 -1.9535 2.0921 1.3807 2.8741 -1.7885 2.3187 -2.0436 2.0325 -0.1271 0.6405 0.6622 -1.4989 -0.0713 -0.3159 0.0084 0.2178 -0.0166 -0.0847 0.2759 -0.0739 0.3945 0.1029 0.3369 0.2821 -0.4642 0.2687 -0.4773 -0.1108 0.0507 -0.161 0.6175 -0.3959 0.4851 0.5873 -0.7519 0.5566 -0.7752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424322700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.3942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18196090174339157663 10595046 47 18410293623109483244 11315181 36 17968097559508962878 12091667 2 18411140246693638242 12107183 9 17688306785973390664 12166972 35 17822295733866402276 12236239 1 18407760344166408484 12616971 3 17603876606098928116 13167823 11 18410291406769331882 13288520 33 18342458166612281399 14251764 18 18260264166994794768 14528608 73 18408044035346328484 15183329 4 18113611279436534828 15196674 1 18409449202094601432 15250474 111 18336531759920827954 1577012 14 18260833713575137556 15778101 99 18410859828695750209 17834072 33 18410012152464552764 17844677 252 18339088180310424648 18681886 176 18342735248285802424 18927931 339 18342181089555812975 200 152 18411418431783312002 20300324 65 18342739632577135841 21236236 1 18411983572618466651 21267235 1 18337398226448373842 21709351 56 18333728026622821468 220451 1 17821729412373949442 23402539 116 18411979165433446884 23536379 177 18409167701637958160 23559900 14 18271800237728275960 29717793 49 18272656727906915900 300161 21 18408600344884749096 3004659 81 18408041802185003952 335352 9 18412542094566588189 34934 24 18336826386677332993 351380 180 18410856564531109168 3545911 37 18410013204605160584 4073 2 17968104148563977346 4214541 1 18410012139226326884 4325135 7 18412825793666042471 5104073 3 18410292514543672192 542803 24 17530967990646371308 559249 180 18410854352079593846 57724786 102 16226346892203704356 59755656 215 18341055103939392094 59755656 520 16877948234525421666 67856867 119 18337954592881906444 7495541 125 17775281699115531376 9709674 26 18411428293234529998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 401.49 16.33 1.88 0.76 12.71 0.04 0.11 -0.57 1.64 -2.28 0 -0.31 0.16 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 10 6 9 5 4 7 11 8 2 12 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.12 11 0.54 12 0.13 13 -0.15 14 0.07 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 0.48 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 4 -0.52 5 -0.55 6 0.91 7 -0.56 8 0.09 9 -0.15 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 8 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 7 acceptor 6 10 16 17 18 19 20 rings 6 8 9 12 13 14 15 rings 21 0 0 0 0 0 0 0 1 2