3236 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 11 3 4 8 5 20 21 6 22 23 7 24 25 7 26 27 28 29 9 30 31 10 11 32 33 34 35 12 13 14 16 36 17 37 16 17 18 38 39 19 40 41 42 43 44 2 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 9 8 10 11 32 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.7264 -2.7224 -2.8281 -3.1445 -4.2627 -4.5896 -4.7802 -1.3557 -0.9338 -1.8778 0.487 1.613 1.5351 2.6864 3.6898 2.5877 3.7391 4.815 4.6153 -2.1504 -2.5737 -3.0828 -2.4847 -4.3071 -4.9156 -5.2648 -4.8653 -5.8392 -4.2374 -0.6647 -1.2902 -0.9079 -1.9549 -1.5187 -2.8852 0.7026 2.7352 2.5383 4.5906 4.9281 5.761 4.5435 5.4591 3.6996 -3.1592 0.0124 0.5937 0.9735 1.0301 1.4222 2.0015 -0.4424 -1.5521 -2.7582 -2.003 -1.0262 0.0055 -1.195 0.7744 0.9183 -0.2823 1.7511 2.9355 1.4503 -0.1297 0.5087 1.8512 1.5015 0.1485 0.5678 2.1708 2.2194 2.9515 0.4079 -0.8414 -1.2219 -3.1569 -3.5676 -2.4973 0.1398 -2.0091 1.7367 -0.4034 2.1184 1.2501 2.6053 3.6281 3.4849 -0.3226 -0.3535 0.9921 -1.3821 1.2934 -1.1585 0.2386 -0.6084 0.3655 0.3076 0.0237 0.0945 1.0018 -0.7504 0.2252 1.0681 -0.6842 0.2956 -0.6463 1.1039 1.7713 -2.3736 -1.3917 2.2818 1.3298 -1.2952 -1.9098 0.4146 0.3182 -0.5718 -1.6302 1.4074 -0.7103 0.9536 0.6471 1.6826 -1.467 1.7817 -1.3486 1.3233 0.0548 -1.6882 -0.5663 -0.4032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CA400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.2301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409726261818629597 11796584 16 13110956488193366541 12390115 104 18338530749489971628 12403259 118 17167866370032656197 12730499 353 18339368465976904763 12788726 201 18051955206995138879 12892183 10 16153700990651338697 13103583 49 11531031928946285892 13544653 18 9439401332822675154 13583140 156 16226032414597784261 13965767 371 17749660814545257380 14123255 52 18409165493687268145 1420 369 8935000377865132136 14251764 30 13407622262304221040 14251764 75 18411991264388663345 14848178 5 11815353559106248604 14848178 96 18413668006777947432 15163728 17 18045240468715726748 15342168 16 18411138000837335477 15352361 1 9367348132494255264 1741750 31 18411696621105058898 17834072 32 18336546113864528564 1798214 55 18408885122432808612 1813 80 16980684166064184623 18186145 218 18342458097354922886 18219364 16 18410578392093884881 18785283 64 18335702681172283210 193927 3 10663821901130334812 19784866 34 18341611503460830419 204376 136 18409165506820070435 20645477 56 18259705592468466006 20871998 22 9223221957908042967 21388113 180 18188481381190462101 21401589 2 18334577992108160209 21864079 5 18268709411816371873 22182937 141 18339364174945477179 2255824 54 17983290431210339287 231179 274 18261109638794439368 23227448 37 18335702809767711373 23402655 69 17846495928779529684 23403322 49 10375876272741570705 23559900 14 18273502261065580766 25 1 18343022146909870186 27216 239 18187367683326969579 283562 15 18192425501340488667 350125 39 18194688296290654225 474 4 18341046346142275085 5104073 3 18260548913539502818 56616090 163 18411709798275485734 633830 44 18200879448713859565 6442390 28 18335994124683802371 76465 3 9151184129689185460 7808743 9 18335419135931463536 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 10.53 3.06 1.17 0.82 1.03 0 -10.37 -0.65 -0.82 -0.29 0.71 -0.37 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 779.992 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 44 8 33 26 49 42 40 16 18 28 45 30 9 31 41 5 43 20 47 25 32 35 19 23 38 36 27 3 6 21 48 46 13 39 15 22 7 10 24 17 29 2 14 37 12 11 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.57 11 0.42 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.14 2 -0.81 3 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 8 0.27 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 10 hydrophobe 1 19 hydrophobe 1 2 cation 6 12 13 14 15 16 17 rings 6 2 3 4 5 6 7 rings 19 1 0 1 0 0 0 0 1 2