6604373 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 28 29 29 29 30 31 32 32 33 34 35 35 36 36 37 38 38 38 12 18 18 22 13 50 21 59 23 60 25 61 24 30 31 34 38 20 54 55 14 16 39 14 15 24 40 41 17 42 43 17 23 25 19 44 20 45 46 21 47 22 48 28 49 26 29 27 27 30 31 51 52 53 56 57 58 32 33 33 34 35 36 37 62 37 63 64 65 66 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 12 1 16 14 39 2 1 13 3 14 15 24 1 1 18 1 2 19 44 1 1 20 11 19 21 47 1 1 21 4 20 22 48 1 1 22 2 28 21 49 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -2.2596 -4.5252 -2.7788 -6.0686 0.2817 1.7635 -4.0181 2.6903 4.1209 5.091 -4.2906 -1.7248 -2.3761 -2.5989 -0.9116 -0.2947 0.0794 -3.2237 -3.1907 -4.2609 -5.6336 -5.5363 0.6796 -3.283 1.4238 2.0146 2.387 -6.8438 -3.2462 3.0182 3.7927 4.4237 4.7975 5.3848 6.1327 6.7143 7.0875 5.1823 -1.7093 -3.6552 -2.3451 -0.7087 -0.7331 -2.9787 -2.1921 -3.3463 -4.0018 -6.3826 -5.2704 -3.6645 -6.745 -7.1034 -7.669 -3.3572 -4.5408 -2.2913 -3.4104 -4.0464 -5.5119 1.0438 2.6562 6.4489 7.4671 8.1232 4.6899 6.2334 4.692 0.4057 0.7694 -2.2232 2.4336 1.5798 -3.5251 -3.8221 2.2668 -2.6729 3.1289 4.6581 -0.34 -2.6725 -1.5685 -3.1226 -0.6865 -1.9819 1.3556 2.5429 3.5665 2.8868 1.6769 0.3252 -3.8282 -2.2479 0.0526 -1.2345 0.8974 -4.9948 1.1347 -1.5404 0.8313 -0.4597 1.8473 -0.7349 1.5689 0.2805 3.4467 0.256 -1.2835 -1.9566 -3.7784 -3.6967 1.7258 2.9983 2.1843 3.994 3.5971 2.0125 -1.8288 0.0722 0.442 1.5388 5.0559 4.2944 -5.5186 -4.663 -5.6944 1.6819 2.1473 -3.5594 -1.7311 2.3519 0.0664 2.6914 3.5354 4.4101 0.2684 -0.1975 1.224 1.5696 -0.9191 0.5667 -1.3642 -0.6287 0.8204 -0.379 1.3731 -0.8236 -0.064 -1.0994 -0.0455 -0.4916 -0.0951 -0.1755 0.7869 0.4024 0.2863 -0.6564 -0.5467 -0.378 0.2148 -0.2269 0.1528 -0.7392 0.5717 -0.2956 0.489 0.0427 0.4211 -0.0174 0.7396 0.3008 0.6787 -1.7658 -1.7463 -1.1337 -2.0963 -0.9025 0.8729 -1.18 0.7765 1.8132 -0.5745 -0.0817 -1.6672 1.1471 -1.4532 0.2225 -1.0626 1.4715 2.2921 0.4894 1.5994 0.3115 1.8338 -1.1051 0.94 1.0371 0.2579 0.9262 -2.3872 -2.0575 -1.9302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C65500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.7543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410855469336112870 10411042 1 17907575088747427455 10439779 11 18341040848858989024 1100329 8 18338231553357216186 11007060 377 18342177739697268603 11115154 58 17911492589006568751 11227688 84 17403446868085940871 12107183 9 18264198124619522042 12422481 6 17313105241664771124 12788726 201 18049171264832501542 12925494 130 18339634633479254040 13140716 1 18334290959839692602 14020679 6 17676778586733789282 14790565 3 18195245521063193357 15064981 194 18335711575911721389 15131766 46 15576999587014138431 15320467 1 18410855443075991016 15684973 49 18058706079387781862 16112460 7 18336541612638198920 18393751 57 18336557006555576265 18603816 31 13768216029849574961 19301679 30 18193850455287898395 21033648 144 18261381231088462247 21236236 1 18337386153374588590 23559900 14 17756694591980918886 283562 15 18191583266722046347 335352 9 18409165486057416782 350125 39 18264766743518323430 3633792 109 18190445101000205605 4073 2 18335982047688959394 4144715 1 18409738378454712746 4258327 124 18040725809051781293 5028188 123 18337962277364038892 5104073 3 18188197802216852616 5171179 24 17556847337594911241 6036956 94 17612318854135690956 6058803 2 18263069063617145258 6086070 43 17703501207355425330 6371009 1 18338789010306299061 6700243 42 17554643898559247759 7808743 9 18412542106849655169 9896288 288 18339644541874347314 99344 41 18266456512823835741 9981440 41 18265624195690770337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.35 16.81 5.97 1.07 7.46 2 0.06 -13.47 -1.75 -7.7 -0.69 -0.38 -0.41 -3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1590.454 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 8 9 7 6 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 -0.36 11 -0.99 12 0.42 13 0.34 15 0.14 16 -0.14 17 -0.14 18 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.08 24 0.45 25 0.08 26 0.09 27 0.09 29 0.06 3 -0.68 30 0.4 31 0.4 32 0.09 33 0.09 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.68 5 -0.53 50 0.4 54 0.36 55 0.36 59 0.4 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 13 14 15 16 17 rings 6 16 17 23 25 26 27 rings 6 2 18 19 20 21 22 rings 6 26 27 30 31 32 33 rings 6 32 33 34 35 36 37 rings 38 6 6 0 0 0 0 0 1 54