89 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 12 12 13 15 15 16 9 13 27 14 28 14 8 21 22 11 25 26 8 9 17 18 14 19 10 11 12 13 15 20 16 16 23 24 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 8 5 7 14 19 3 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 0.7286 -3.951 3.3908 2.7234 3.9262 -1.336 1.5429 2.9266 0.4558 -0.9508 -1.7812 -1.3632 -3.0901 2.9856 -2.6721 -3.5355 1.3105 1.5239 3.1755 -0.718 3.7204 4.8468 -3.0204 -4.5542 -1.891 -0.3812 -3.591 3.4359 0.7343 1.5041 1.7767 0.5458 -1.5171 1.9932 -1.1844 -0.5327 -0.2172 -0.41 0.6763 -1.7017 0.4619 0.6212 -1.9161 -0.8343 -1.5398 -2.0409 -0.1748 -2.5626 -1.8462 -1.0814 -2.9256 -1.0087 2.7977 2.1532 2.3048 2.5176 -1.5249 0.4353 0.0285 1.8115 0.051 -0.4329 -0.357 -0.3705 -0.7942 -0.3336 -0.1715 -0.0853 0.2601 0.6179 0.3464 0.5191 0.6547 -1.0414 -1.3755 -0.2264 0.9935 0.0881 0.5447 0.8547 -0.1815 -0.7243 0.0244 0.6698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000005900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.8118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342457032208165288 11132069 177 18410006654468616033 12119455 92 17489020457883733191 122479 349 18201440238256662753 12251169 10 18408599232662299230 12382932 28 18409733980022267635 12500047 106 18338234864824266279 12507560 40 18343021107722657962 12633257 1 18340484448392427874 12932764 1 17168135733027304014 13296908 3 18410013255712244990 13705890 14 11746932101296634734 14289901 80 18341612688940655282 14866123 147 16255619924841695446 15219456 202 18273496775431987970 15653759 3 18412544297436002290 15775835 57 17274815909047599248 16945 1 18041000605380369207 17804303 29 18338526226889785918 17834072 14 18262787579828194351 18175812 5 18342740706224033990 18186145 218 18059303058513683999 19049666 15 18055638304601421014 20361792 2 16226044509157150630 20510252 161 18342464750812905825 20528008 55 18341890784062732599 20645476 183 13183024029380911053 21065199 12 18412825810962027650 21501925 9 18188494704315455639 22169311 14 18342175535941390386 23388829 49 17906446976140240407 23402539 116 18341889689468766039 23557571 272 18129955579955444615 23559900 14 18412545375578373110 2748010 2 17611193654729886991 5104073 3 18410296912548043698 69090 78 18342453716984263759 84936 182 16967995754650716373 90316 7 17967247581534692933 9882013 296 18115865372689052388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.83 7.06 1.92 1.01 1.56 0.07 0.12 0.34 1.86 -0.5 0.01 0.55 0.17 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 75 32 71 81 82 36 58 67 84 79 10 86 50 83 73 30 20 87 74 69 59 29 9 4 28 68 97 40 89 94 54 6 95 88 72 39 45 48 53 33 22 14 76 90 7 70 43 38 46 57 15 34 62 5 52 35 78 25 2 11 31 27 66 91 16 23 3 12 85 80 56 24 37 21 26 64 8 17 60 77 96 41 19 61 18 63 44 93 13 55 51 49 65 92 47 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.09 11 0.1 12 -0.15 13 0.08 14 0.66 15 -0.15 16 -0.15 2 -0.53 20 0.15 21 0.36 22 0.36 23 0.15 24 0.15 25 0.4 26 0.4 27 0.45 28 0.5 3 -0.65 4 -0.57 5 -0.99 6 -0.9 7 0.06 8 0.33 9 0.42 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 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 3 4 14 anion 6 10 11 12 13 15 16 rings 16 1 0 1 0 0 0 0 1 21