17652944 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 7 7 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 16 18 6 7 10 24 17 18 25 11 12 26 9 10 9 13 15 27 14 28 29 30 31 32 33 14 34 35 19 36 17 20 21 19 25 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 15 8 36 19 18 25 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 36 37 38 39 40 41 42 43 3.209 -4.2559 -5.3809 3.0959 -0.1259 -4.1085 -3.4632 -1.2542 -2.0765 -4.0279 -5.4263 -3.6603 -1.819 -3.2058 0.208 4.6919 4.4303 2.3697 0.9676 5.9931 5.511 7.0445 6.8088 -5.877 0.3517 -3.3525 -1.6379 -6.2313 -5.3538 -5.7229 -4.3866 -3.5407 -2.7079 -1.1896 -3.5737 0.6807 6.1845 5.3383 8.0593 7.6391 -6.9703 -5.5959 -5.5827 1.5361 0.9495 -1.4049 -0.998 1.7834 2.1922 -0.0802 -0.9933 0.054 -1.2617 2.5558 3.2582 -2.175 -2.3092 -0.852 0.7241 -0.6309 0.0562 0.0645 1.2484 -1.4893 0.3773 -0.9741 -2.6439 1.0126 2.1219 0.9671 2.6299 3.507 1.7765 3.3648 4.2293 2.9855 -2.999 -3.2544 -1.5888 2.3025 -2.5468 0.7628 -1.6366 -2.5834 -3.4831 -2.8028 -0.3877 0.9633 0.0056 0.0793 -2.0051 0.279 0.5544 0.2035 0.6191 0.074 -0.3879 1.2672 -0.2769 -0.3416 0.2717 -0.0492 0.1754 -0.211 -0.3861 0.0131 0.4727 0.3092 0.5363 -0.4974 -1.2807 -0.5152 1.0141 0.3516 -0.9239 -1.0982 2.0806 0.7771 1.7327 -0.6046 -0.7255 0.9203 -0.1631 0.6519 0.3623 0.7653 -0.4817 0.148 -1.5404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010D5CD000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411699842114506329 10411042 1 18125437769062519911 10595046 47 18410574032955520594 10906281 52 17822309993663940886 11315181 36 18260548960826106387 12107183 9 18050004390046731794 12166972 35 18335702805457107909 12236239 1 18409166644633352811 12403260 363 18338802316103932357 12616971 3 17095533889571624620 13073987 5 18410011039888993570 13403585 85 18273494589283137104 13583140 156 17203320100620767006 14251764 18 18409450323318442470 15021287 119 17603594010447255884 15183329 4 18113333116228067970 17844677 252 18340493352107733840 17980427 23 18341901805065216453 1813 80 17095527288333536942 19141452 34 18335139791427038070 19489759 90 18202283619225028795 20511986 3 18409719660733165352 20567600 75 17632588119391957462 21033648 29 17560785637863617058 21065198 48 18409167718902353266 21130935 74 18410851041620327218 21236236 1 18410290307194205885 21267235 1 18334581281953232330 21315763 129 18342176691461601440 21315763 28 18412543236958998746 21315764 268 18271521021645971512 23081809 10 18040721368324238630 23402539 116 18411134731844743501 23522609 53 17970092010027156972 23559900 14 18197490942391424066 23569914 2 17410159124844506248 23569943 247 17169534226425535794 25147074 1 18113911484897953972 314173 85 17240482516098579532 32027 91 17628655050209556094 34797466 226 17417542435676115692 3633792 109 18040985272584882703 4073 2 18041284378597567986 4214541 1 18411419513919904768 5104073 3 18335973221620623016 5372103 7 17171505604004634749 559249 180 18410571764653807490 5969126 39 18131060585484572519 6327066 14 18192990423153130885 6328613 192 18335145293454626836 9831232 110 18129953265796884566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 17.41 2.98 1 15.75 0.92 -0.23 -0.9 2.52 -5.8 0.06 -0.34 0.5 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 9 34 40 25 43 35 30 36 38 17 42 41 6 31 37 39 14 11 4 10 22 3 28 18 32 29 13 7 19 24 20 21 23 16 12 2 15 26 5 27 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.08 13 -0.15 14 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 13 14 rings 25 0 0 0 1 1 0 0 1 1