3083632 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 8 8 8 8 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 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 10 15 8 9 11 12 8 10 13 14 9 10 15 20 21 22 23 24 25 26 27 28 29 30 31 32 16 17 33 34 18 19 35 36 37 38 39 40 41 2 2 2 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 1 1 1 1 1 1 1 1 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 3.4646 0.3029 -0.4177 -1.9146 2.1376 1.6762 -0.2817 2.4851 0.6822 0.2639 2.3902 3.0489 2.4448 1.5297 -1.6761 -2.7443 -4.1323 -4.1102 -5.1493 -0.3048 3.4417 1.788 2.1283 4.1017 2.958 2.7922 1.994 3.4891 2.447 2.5033 0.9266 1.0371 -2.7804 -2.4351 -4.4515 -5.1133 -3.7609 -3.4558 -6.1506 -4.8844 -5.2002 -0.4674 2.3833 -1.8645 0.6338 1.1582 -1.4507 0.2386 -0.2669 1.3488 -1.0881 2.1191 1.5217 -2.0499 -2.4998 0.4983 0.6239 0.1395 -1.3413 0.3637 0.1922 2.1128 1.8384 3.1512 1.3239 2.5812 0.9434 -2.9907 -2.2549 -1.3695 -2.8859 -3.3543 -2.0705 1.678 0.0425 0.7177 -1.6827 -1.9641 -1.5235 0.0516 -0.204 1.4236 -1.3232 0.8293 1.0735 1.6022 -0.143 -0.0484 -0.08 -0.5964 0.2775 0.4022 -1.3164 1.0351 1.135 -1.1626 0.4032 -0.672 -0.2275 0.1602 -1.3485 -1.1759 -1.6253 -2.1888 -1.0561 0.8042 1.3009 1.9292 1.4715 0.8734 1.9932 -1.4852 -0.8341 -2.0432 -0.9701 -1.5488 0.6486 0.438 -0.6705 1.0178 -1.0334 -2.2471 -1.6195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F0D7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18413389847478682653 12654215 9 18408041827232062756 13083527 12 18193255435065930938 14181834 199 18261397711025591590 14251717 144 18412541016028084661 15852999 172 18336263556397349226 16945 1 18187094953040940304 18186145 218 18335706026977524317 19862831 5 18272653441882498197 200 152 18060421309310612743 20645477 70 18341608209801306255 21524375 3 18265337398711405132 21947302 44 18260831496612136578 22112679 90 17560254522060509705 221490 88 18335990839028331667 22182313 1 18124897882423484566 2334 1 18123204656022980154 23402539 116 18123194502731465718 23402655 69 18410575080837720789 23419403 2 16303402724567865154 23557571 272 17841419341781241090 23559900 14 18260261928082762514 238 59 18338523048497493933 257057 1 17613425658712601394 2748010 2 18123773077748938266 2838139 119 16589165985621058404 2871803 45 18412262822322304085 3060560 45 18272370854282658486 3323516 105 18339082691674354255 5281201 14 18113613444480133517 543358 83 18265331695242768925 58051976 378 18334287695621999069 7364860 26 18272929406104931602 81228 2 17619068326421053521 81539 233 18334853969463291548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 7.3 2.47 1.32 10.16 0.45 -0.06 -0.26 -2.12 -2.06 0.05 -0.29 -0.02 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 752.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 23 6 14 17 32 29 31 28 15 20 26 24 12 33 5 13 22 4 30 16 8 21 27 10 2 3 9 19 7 18 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 10 0.45 15 0.45 16 0.06 2 -0.57 3 -0.57 4 -0.57 5 0.12 6 0.12 7 0.18 8 0.45 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 anion 3 17 18 19 hydrophobe 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe 6 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 5