2056311 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 8 8 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 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 13 13 16 16 17 17 18 19 19 20 20 21 22 22 10 14 15 8 8 10 11 14 14 15 26 18 10 12 15 19 23 24 13 25 16 17 18 27 20 28 21 22 29 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 9 10 15 12 25 13 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 25 26 27 28 29 30 31 32 33 2.4006 3.9461 -0.5668 -5.7041 -3.9706 3.2155 1.7058 -4.501 0.8311 2.2023 4.579 -0.2079 -1.6202 3.0306 0.5608 -2.3757 -2.1735 -3.7154 4.8985 -3.513 -4.2841 5.2621 5.2842 4.6863 -0.0589 1.5641 -1.9108 -1.5835 4.8496 -3.9554 -5.3242 5.4909 5.3364 -1.0893 1.6975 1.5226 -0.7917 -2.0579 0.2644 1.5713 -1.1075 0.1662 -0.293 -0.1635 -0.3167 0.0336 1.2053 1.138 -0.6987 1.0907 -0.3662 -1.3735 1.4232 0.6947 -2.5495 0.635 -0.3573 -1.0316 2.2452 -1.5223 1.666 -1.2837 2.2495 0.9823 -3.3909 -2.6944 1.7752 -1.6411 -0.8666 -1.1963 -1.6555 0.0588 -1.2177 -1.031 0.512 0.8588 0.3558 1.2087 0.9955 -0.9763 -0.5716 0.0918 1.7026 -0.1093 -0.4575 1.5014 0.5957 0.0667 0.0996 1.4293 2.0148 -1.9654 -0.4458 2.4113 -1.54 2.0503 0.4649 -0.5781 1.1388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001F607700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15410598286808725346 10693767 8 18187916236646058362 11471102 20 17603587460690369516 11578080 2 18195214854992393337 11796584 16 17560806472544695830 12236239 1 18411142428953762769 12403259 415 16081377370818654153 12553582 1 17749109946398156410 12596602 18 17489584529377890122 12616971 3 18337119994314318713 12839892 36 17489306339233541966 12969540 114 16950561107763474803 13167823 11 18131068216802940490 13533116 47 18343020021011516722 13583140 156 16486681459930538930 13760787 5 18113627788916611977 14294032 229 18056481652598140273 15081414 286 17386585659842228156 15188451 53 17846206739772692790 15375358 24 16226042335988139969 15788980 27 18342745095743771035 15848702 151 18336274435855679346 17349148 13 18342182158606907027 17357779 13 17385443189687280300 18186145 218 16877952658605558088 18222031 100 18334288739436228122 200 152 18334013891061344049 20612939 158 17894636971855069924 20645477 56 14201396076051962169 20645477 70 17821734957176546506 21033648 29 15719393962030416533 21728266 224 17846776299981319895 21792961 116 15502661447294454866 221357 26 17458329845963400781 22393880 68 17167862010287559347 23175994 123 17023197019401023101 23402539 116 18335141959947698721 23557571 272 16773799195240734617 23559900 14 17632004299754601609 2871803 45 17530682087510892660 29717793 49 18409728456588797743 3286 77 18060132142063429480 5104073 3 16845570932992529923 559249 180 18200875067873948539 573450 72 18060423477873478185 59682541 52 17677308581857374383 602551 16 17418096554643942207 633830 44 17894642438979218104 7471813 234 18410573994042819644 7495541 125 16630519657234082410 9971528 1 18334298648157907872 9981440 41 17400925692228837376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.46 11.71 1.91 1.59 0.77 0.61 0.01 5.64 2.32 0.66 0.6 -0.4 -0.22 -2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 878.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 0.62 11 0.44 12 -0.18 13 0.03 14 0.69 15 0.62 16 -0.15 17 -0.15 18 0.13 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.3 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 1 9 anion 6 13 16 17 18 20 21 rings 6 6 7 9 10 14 15 rings 22 0 0 0 1 1 0 0 1 3