70507383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 12 7 13 24 13 6 7 9 7 8 10 12 14 15 13 16 17 11 18 11 19 20 21 22 23 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 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 -0.1277 3.9534 2.1522 -1.7942 0.5022 -2.8354 -0.4686 1.9208 -2.1489 0.1475 -1.178 -2.7747 2.6515 -2.7151 -3.8366 1.9528 2.4759 -3.1772 0.8931 -1.4541 -2.9176 -3.5612 -1.8112 4.4258 -1.4766 -0.5889 -0.8456 0.0066 0.729 -1.0516 -0.2632 0.4443 1.2685 1.9911 2.2608 -2.0831 -0.3914 -1.5548 -0.6035 -0.0867 1.3815 1.4927 2.7735 3.2431 -1.6096 -2.8326 -2.6033 -1.1304 0.9814 0.054 -1.3041 0.1822 0.386 0.3266 0.5224 0.7482 -0.2943 -0.0906 -0.4307 -0.7971 -0.2839 1.2942 0.3474 1.7072 0.8758 -0.5655 -0.2045 -0.8028 -1.7744 -0.6636 -0.8127 -0.6138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433DB7700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.4533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18186802517254825819 11206711 2 18113889473047727421 11769659 78 17916582184410568167 12138202 97 18192987128068650637 12524768 44 17975695309627211657 12716758 59 18123473778188502820 13024252 1 17023198084463163785 14128692 85 18339364179214232929 14614273 12 17823693071136850517 15219456 202 18201428199495266736 16945 1 18264479599037069601 20201158 50 18129661894365339534 20645476 183 17241336754723086009 20645477 70 17689138429382296255 20711985 344 18261946371601927897 20871998 184 18342460313684440493 20871998 22 18266457796685858049 20871999 31 18334574655118855669 21061003 4 17203608177305018824 21501502 16 18339087085088684212 22213442 358 18340767138823991692 22802520 49 18197785401149300126 23402539 116 18333724724278026750 23552423 10 18187365453906906129 23557571 272 18342182159076366484 23559900 14 18196648498517615426 241688 4 18409164445973977465 2748010 2 18190165962000484361 449060 23 18341890844197718311 53812654 72 17846232059000255905 6333449 129 18339922597840104321 7364860 26 17910112748086996129 81228 2 18335703819190683385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 248.52 4.77 2.18 0.92 2.58 0.62 -0.07 -2.64 -0.62 -1.37 -0.42 0.11 -0.21 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 514.47 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 16 7 9 15 6 11 19 18 14 4 13 5 12 17 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.19 10 -0.15 11 -0.15 13 0.66 18 0.15 19 0.15 2 -0.65 20 0.15 24 0.5 3 -0.57 4 -0.14 5 -0.14 6 0.14 7 0.19 8 0.2 9 -0.15 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 5 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 6 4 5 7 9 10 11 rings 13 0 0 0 0 0 0 0 1 1