445858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 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 3 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 13 6 13 9 23 14 24 14 7 8 11 7 9 15 10 16 10 17 12 18 14 19 20 21 22 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 5 18 12 19 14 2 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 -2.5939 -3.9859 4.4363 4.5027 0.1654 -1.9252 -0.5305 -0.5334 -2.6238 -1.928 1.6195 2.4088 -2.89 3.8781 -0.0226 -0.0082 -2.4599 2.0797 2.015 -1.9668 -3.5238 -3.4302 -4.2948 5.4164 1.6627 -0.6823 1.4715 -0.7869 -0.6897 0.5008 0.494 -1.8663 -0.6759 -1.8595 -0.6971 0.3919 2.4872 0.2496 1.4256 -2.7982 -2.7831 -1.675 1.39 2.8147 1.952 3.3694 -1.5819 1.4326 -0.5178 0.0196 0.19 -0.1265 -0.0534 -0.2754 -0.2994 0.2168 -0.0052 0.2409 -0.0775 0.0561 0.6076 0.0242 -0.5336 0.4126 0.4528 -0.2037 0.2107 1.0961 1.3218 0.2535 0.2229 0.176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CDA200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.3465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412823599328040072 12346645 44 18337108973523098107 12390115 104 18199768967682159065 13024252 1 12035439545883738895 13081056 2 18341896311743645228 13897977 58 18262523705284662012 14123255 52 18122627150199299433 14144814 61 18187077352217469050 14325111 11 18409446977565097822 15042514 8 18264212589674281395 15219456 202 18201164239057585566 16945 1 18336277815989783415 1741750 31 18341331085061996312 17834072 32 18337672997071267341 18186145 218 18339362938169034188 20300324 65 18272645770944131735 20510252 161 18413672409182378801 20645477 56 18337961094828935133 20645477 70 17131846339516638774 21501502 16 18265326218626969971 21524375 3 18338793395229771391 22182937 141 18271815562198143841 2306618 200 18202009832308252731 23402539 116 18340479054341083703 23557571 272 18272101504156762732 23559900 14 18199748060366729406 2748010 2 18191314767104904503 3071541 12 17835805196823786551 4214541 1 18410011027225332180 5104073 3 18408321064989586546 6333449 129 18409728439488088629 69090 78 18271522082534542070 77779 3 18409450302159941750 9709674 26 18412549808027307878 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 7.7 2.11 0.66 7.99 0.63 0.01 2.21 0.26 -1.81 0.32 -0.14 0.07 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.847 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.71 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 23 0.45 24 0.5 3 -0.65 4 -0.57 5 0.03 6 0.08 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 5 6 7 8 9 10 rings 14 0 0 0 1 1 0 0 1 3