5287969 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 46 47 48 17 8 8 8 8 8 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 20 21 21 22 23 23 24 25 25 26 26 27 27 28 24 9 40 14 21 16 43 19 44 20 11 12 15 9 10 13 29 11 30 12 31 32 33 34 35 36 14 16 17 37 38 39 18 19 20 19 41 22 22 23 42 24 25 26 27 45 28 46 28 47 48 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 8 9 13 10 29 2 1 9 2 8 11 30 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 46 47 48 2.3974 -0.1826 0.1418 -4.0897 -3.9712 -1.5986 0.8672 -1.2509 -1.0374 0.0755 -0.3896 0.661 -1.9594 -1.2252 1.4721 -3.3533 -1.885 -4.0121 -3.2804 -1.0863 0.8977 0.3802 2.3557 3.1173 2.9862 4.4927 4.3616 5.1149 -1.892 -1.9909 0.8782 -0.0612 -0.1748 -1.0999 -0.0009 1.6204 0.8295 1.6777 2.4349 -0.1132 -5.0988 0.9959 -3.5776 -3.3617 2.4157 5.0946 4.8461 6.1857 1.1259 -1.8741 0.4493 -1.7258 2.9955 4.1157 -3.9489 -1.965 -2.6481 -1.9333 -4.029 -3.3436 -0.6269 0.5563 -5.2742 -0.5822 1.7785 0.6424 1.8275 3.0103 1.6093 2.8419 1.3793 1.1529 1.3913 0.9411 1.1795 0.9545 -2.6181 -2.7609 -1.3962 -1.4977 -4.4488 -4.701 -3.9657 -3.2716 -5.9696 -5.7033 -5.2081 -2.3351 0.6718 3.7321 -2.491 3.7478 1.5634 0.764 1.1892 0.7894 2.5289 1.8097 -0.2249 -0.3169 0.0853 0.1313 0.0231 -0.3981 0.9673 -1.1768 0.7866 -1.2991 -0.27 -0.1858 -0.1083 -0.2352 -0.0666 -0.1161 -0.0312 0.0222 -0.15 -0.0268 -0.195 0.9569 -1.4437 0.8608 -1.5398 -0.3877 -1.007 1.4955 -0.6713 -2.1735 1.7772 0.2874 -1.9159 -1.8265 -0.6603 0.8786 -0.6272 2.663 -0.0891 0.0379 -0.0143 0.1338 -2.3537 1.7485 -2.5118 -0.4627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B02100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.4552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17555462726324000409 10162869 55 15966526406340973337 107951 10 17749686142110274874 1100329 8 17259910615599094501 11578080 2 12203887849415943212 12156800 1 15550735449798334174 12236239 1 17894630353617058364 12422481 6 17687714192319625866 12553582 1 16969704979835221662 12788726 201 17827931942170906914 13140716 1 18266736892013270889 133893 2 17759495817027470157 13726171 33 17760970558473886316 13785724 45 16969165098299762678 138480 1 17617379481082856822 14022347 108 18265332996159138040 14251757 5 18192444180242195860 14725015 67 18268987768730935623 14790565 3 18337968873469181309 14844126 61 18120363522393243634 15420108 30 17988097616822680675 15439362 3 17687176492168200828 15927050 60 18268713810231816869 16719943 64 18410013243571161214 16728300 4 17969197036735439923 16752209 62 18336536218043529249 17974551 9 15758600330848590230 19591789 44 18411420647880974191 20028762 73 18055920042241647519 20511986 3 17605255463133313388 20642791 178 17113837188708742164 20642791 239 17113847101777442196 20642791 35 18053111622606969207 20775438 99 16472867548391263279 20905425 154 18199189473287399189 21133410 230 17757320055542569010 22311459 1 18410856565043331885 22956985 138 17900817158968981603 23366157 5 17901112923084886845 23419403 2 17252358190518264537 23559900 14 17763450730578004725 23728640 28 18265891548176863762 3027735 51 18413109472245740875 3084891 72 18410292548829524237 3178227 256 18192163796740858579 3298306 158 18270679753964733782 3383291 50 18194398016468184050 3882209 13 16759124275712412366 43471831 8 18411136892271380645 5265222 85 18411989061987760124 5385378 56 18268156366400413577 57527358 35 15481020910749691579 59755656 215 18411980252661507757 602551 16 18340762741326392760 6287921 2 18122331394250335394 70251023 43 17038954404186110922 9981440 41 18408328786792677650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.77 7.27 5.97 1.38 5.17 6.5 -0.54 -4.18 0.72 -2.8 -0.1 1.41 0.27 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 6 5 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 11 0.27 12 0.27 13 -0.14 14 0.08 15 0.27 16 0.08 17 0.09 18 -0.15 19 0.08 2 -0.68 20 0.47 21 0.05 22 -0.14 23 0.03 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.16 4 -0.53 40 0.4 41 0.15 42 0.15 43 0.45 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.53 6 -0.57 7 -0.81 8 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 cation 6 13 14 16 17 18 19 rings 6 23 24 25 26 27 28 rings 6 3 14 17 20 21 22 rings 6 7 8 9 10 11 12 rings 28 2 2 0 0 0 0 0 1 12