1796110 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 44 45 8 8 7 7 6 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 12 13 7 12 20 8 14 26 6 8 9 7 10 15 12 11 18 13 16 13 21 17 27 28 19 29 19 30 22 31 32 23 33 34 35 36 37 24 38 25 39 40 24 41 42 43 44 45 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4766 -2.9337 -0.7896 2.1884 -0.1629 -1.5169 -1.8291 0.8406 0.0466 -2.5038 -0.917 0.5377 -2.1698 3.1803 -3.1451 -3.8036 4.5256 1.0944 -4.1254 -1.1113 -0.7658 4.4724 1.2446 0.3265 5.8406 2.4728 2.9215 3.3823 -3.4349 -4.574 4.8597 5.2721 1.7994 -5.1339 -0.2333 -1.8728 -1.4658 -1.5056 4.1157 3.7739 2.0724 0.44 6.2146 5.7822 6.5668 3.1732 -2.5691 2.7884 0.6516 -0.0051 0.501 1.8629 0.9034 -1.4825 -0.4029 -2.3609 2.3843 -1.8312 1.6344 2.2837 0.0273 0.9712 -2.0568 1.3703 4.2095 -3.7534 0.0153 -3.444 -4.292 -0.5785 -0.3144 2.2011 2.2961 3.329 -0.6668 0.4198 1.7521 -1.4526 1.7133 4.7959 4.3517 4.5821 -4.4311 0.5513 -0.8079 -3.8576 -5.3686 -1.1491 -1.254 0.2064 0.5992 -1.2349 0.3612 0.4376 0.3257 -0.0002 0.0737 0.4001 0.4839 -0.4303 -0.0418 0.4555 -0.6247 0.1028 -0.1904 -0.7134 -0.1804 1.2242 -0.5743 0.4783 0.0495 -1.3748 1.3253 0.7202 -1.6721 0.3548 -0.801 0.9537 -0.1315 -1.0373 0.7079 -0.3711 1.7874 -0.7862 0.764 1.2515 -0.4878 -0.3684 -2.2621 -1.1929 1.8945 0.8029 -0.816 -2.5314 -1.9065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B680E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.7281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17183619335201645554 10693767 8 17554588966445282383 10967382 1 18267286661160453691 1100329 8 18337658716331206906 11458722 379 18411420592141539780 11578080 2 14935280354296423885 12035759 4 18195529186272849266 12788726 201 18340495474159155672 13140716 1 18265874922495643755 138480 1 17906158565144663849 13941206 138 18187939343748899622 14251740 79 18342189834314546404 14251757 5 18192449652204390044 14289585 56 17241617109320033868 14790565 3 18197223546513474313 14955137 171 18265351662493006897 15420108 30 17843144532029476113 15475509 35 13973097931115265733 16945 1 17328011583027428793 19591789 44 18337389456536313387 20600515 1 18196628882827442928 20642791 178 17617379481114479552 20775438 99 16833152176906455615 20905425 154 18199461061064855853 21197605 99 12639213760760493330 22907989 373 17901702498184115718 2334 1 18338216250726201291 23366157 5 17610625211006969682 23559900 14 18270962453514136328 2748010 2 15671809654702673641 3084891 72 18411131446437387632 3178227 256 18264218066373872713 474144 1 17969776372695684586 5085150 59 18269834230241165430 5282940 2 17975420114014065338 5309563 4 16607730384810589786 57527306 92 15864069888040923612 58260988 521 17898888778935146187 70251023 43 17483659475595087095 9709674 26 18125442157938217772 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 7.34 5.48 1.12 8.45 2.39 0.18 -3.14 4.59 -1.02 -1.68 0.83 0.44 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 5 4 10 6 8 2 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.09 11 0.09 12 0.62 13 0.4 14 0.37 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 23 -0.15 24 -0.15 26 0.4 29 0.15 3 -0.48 30 0.15 33 0.15 34 0.15 38 0.15 4 -0.87 41 0.15 42 0.15 5 -0.06 6 0.03 7 0.12 8 0.11 9 0.03 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 9 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 cation 1 4 donor 6 3 5 6 7 8 12 rings 6 5 6 9 10 11 13 rings 6 6 7 10 15 16 19 rings 6 9 11 18 21 23 24 rings 25 0 0 0 0 0 0 0 1 3