5286961 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 35 35 16 8 8 8 8 8 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 2 3 3 3 3 4 5 5 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 27 28 28 28 29 29 29 23 25 4 6 7 13 44 22 45 26 10 11 12 13 16 14 17 15 19 21 18 30 20 31 24 32 23 33 22 28 25 34 26 29 27 35 23 27 36 26 37 38 39 40 41 42 43 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 9 10 11 12 15 19 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 4.1623 -5.1711 -0.6026 0.9428 5.3416 -1.457 -0.7268 -3.7603 -0.0844 -0.5643 1.3535 -0.9981 -0.8189 2.0254 -0.5745 -0.7382 1.9693 3.3747 -2.4145 -1.4634 -1.2666 4.0212 3.3185 -1.186 -3.3458 -2.9317 -1.4501 4.109 -1.064 1.5169 0.4735 -0.5368 1.4548 -2.7641 -1.471 -1.3286 -1.7966 4.9454 4.4926 3.4642 -1.4355 -1.4763 0.0236 1.1644 5.627 -0.2147 -1.0334 2.1351 2.5511 -1.1521 3.0383 0.6949 -3.6888 0.2017 1.5686 -0.156 -0.7617 2.4902 -0.5926 -2.1114 1.8654 -0.0397 -0.9283 -0.4584 -3.0951 3.7624 -0.8198 -0.3755 3.1376 -1.4026 -2.8023 4.0861 -1.4019 -4.497 -0.6762 -2.3737 1.1369 0.2365 0.5388 4.5236 3.3897 5.0771 -0.7317 -2.4151 -1.4303 -5.1947 -4.7863 -4.6138 3.5015 -1.0181 2.6652 -0.3121 1.88 2.2056 -0.0521 2.6331 2.0251 0.3476 -0.484 -0.8171 -0.365 -0.2787 0.1775 -1.4874 0.049 -2.155 0.8637 -1.3762 -0.3835 0.26 -0.1789 -0.145 0.9749 -2.5112 -0.1827 0.1572 -1.5233 -2.5874 0.6003 -2.4445 0.1359 -2.9356 1.7671 -0.6257 0.5686 -3.558 -1.8012 -2.8115 -2.4276 -3.4723 -0.1573 1.5725 0.6536 2.0645 0.8683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050AC3100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.7714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17548454434385210212 10721379 63 17684388521568806847 10930396 42 17977346673218599754 11421498 54 17676475130209539651 11578080 2 16809784123083883990 11582403 64 16012670877563523485 12160290 23 18341610361126416270 12422481 6 17835491067189918680 12788726 201 17968091997542223458 13004483 165 18114450245236490562 13134695 92 17773600606066320117 13140716 1 18190448544846616570 133893 2 17686918510619472387 13681431 1 17980214297922027974 14022347 108 18334584576245934894 14955137 171 17408540879734127444 15420108 30 17266643410843308960 15664445 248 17974013052700691500 16752209 62 18261107418270318022 1813 80 18264782123585220471 20510252 161 18340483370334628006 20600515 1 18339358690193385043 20642791 239 17680735883474098437 21120745 212 17981083913173188876 21285901 2 18272658926097163791 21330990 113 18337950078776014497 22956985 138 17181920581378814754 23366157 5 17320980171676213767 23419403 2 18058426825156686205 23557571 272 18343863299480630348 23559900 14 18340209704067631558 25222932 49 15526761715330040677 283562 15 18339081475935060407 3027735 51 18265614273736249543 3380486 145 17629736089002707742 3380486 77 18260831513977024743 350125 39 17831585271212141759 35225 105 18120957021942554794 4409770 3 17899382403815966079 469060 322 18261966128615240537 57527585 103 18129656392596922048 57527585 21 17417229001769420640 59755656 520 17768263310026055460 81228 2 18341629087062357766 9981440 41 17540808396271847680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.19 7.41 5.24 2.46 4.78 0.86 0.47 -6.07 -0.29 -5.95 -0.12 2.12 1.91 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 4 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.03 11 0.03 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.11 20 -0.12 21 -0.15 22 0.08 23 0.11 24 -0.15 25 0.12 26 0.54 27 -0.15 28 0.14 29 0.14 3 1.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.68 44 0.5 45 0.45 5 -0.53 6 -0.65 7 -0.65 8 -0.57 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 3 4 6 7 anion 6 10 13 16 21 24 27 rings 6 11 14 17 18 22 23 rings 6 12 15 19 20 25 26 rings 29 0 0 0 1 1 0 0 1 3