59937725 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 68 69 16 16 8 8 8 8 7 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 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 1 5 -1 8 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 35 35 35 13 16 14 17 36 69 36 37 37 9 11 13 10 12 14 15 38 39 18 40 41 16 22 17 23 20 21 25 42 43 28 30 27 44 45 20 21 24 46 47 26 48 29 49 33 50 51 36 52 53 31 34 37 54 55 31 56 32 35 32 57 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 1 7 20 19 46 1 1 19 20 24 21 47 14 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 68 69 1.1643 -3.3497 6.2858 5.0262 -0.3507 -1.03 3.1996 -3.4886 4.0373 -3.1163 3.7804 -4.791 1.8108 -2.605 4.3543 2.8432 -4.9151 -3.0376 -0.5154 0.9373 -1.1588 5.1314 -5.9158 -1.227 5.1927 5.5287 -2.5471 3.2276 -7.1656 -6.166 4.5841 -7.2873 -1.3173 6.9766 -8.3838 5.462 -1.1741 4.9604 3.5326 -3.8403 -2.1712 3.4131 4.8749 -4.0187 -2.3703 1.3112 -0.6659 5.8862 -5.8415 -0.7063 -2.2381 4.6713 6.1572 -2.4965 -3.2867 2.4992 -6.2689 4.8995 -8.2639 -0.3196 -1.8369 -1.8627 7.1151 7.4958 7.4494 -8.5401 -8.2881 -9.2756 6.4734 -2.2381 -2.3419 4.5303 3.8046 2.7694 4.926 -0.796 0.1308 0.1564 1.5202 -1.7399 -0.3047 -0.9264 -0.8097 1.3593 -2.6008 -1.6749 1.971 -0.3509 -0.2006 -0.6183 -1.8954 0.4908 -0.2394 2.4392 -2.8953 3.4055 -3.5954 -0.1336 -2.305 -3.7384 -1.5091 -1.5723 -3.0662 0.6842 3.6398 3.7248 -0.3108 0.5085 2.1468 1.719 1.808 1.0338 1.8687 1.2877 0.5925 -0.5144 -1.2567 1.5624 0.489 0.1638 2.7916 2.0118 3.6275 4.0902 -4.251 -3.3748 -4.5148 -1.9857 -1.9703 -1.4396 -2.323 -3.5031 -2.1017 -3.7215 0.7727 1.689 0.2317 5.3063 0.2168 -0.4088 -0.9933 0.7502 1.1692 0.8436 -0.7566 -0.0136 -1.4599 0.1532 0.1121 0.0809 -0.8118 -0.2667 -0.5714 0.7266 -0.1133 1.6178 -1.5734 -1.5274 -0.4163 0.4077 0.3416 -2.9097 -1.2609 1.3021 1.8094 1.6151 0.4007 -0.0549 1.9009 0.2054 -3.6439 1.6225 0.676 -0.3807 1.2109 -1.8239 -2.3675 -0.3837 -0.3604 -0.2257 0.3377 2.0946 2.1583 -2.1713 0.5458 -0.0404 0.4963 -3.5438 -2.7773 -2.1578 -1.5573 2.8821 1.3756 2.0811 -0.2053 2.5936 0.2553 -3.8578 -4.5984 -3.0669 2.6173 1.6219 0.8843 1.7557 0.2505 0.2291 -0.4233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039293BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.9301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18344146994523293293 10165383 225 17822582702897244326 12166972 35 18041001717782154111 12522641 24 18335421270952060006 12788726 201 18341907251078420651 13533116 47 18113902645428074670 13540713 4 17241585283264496670 13560911 43 18188205399555264722 13726171 33 17702687508685438368 14068700 675 18334857187042830955 14394314 77 18410301337271894393 14400156 413 18260816134063577341 14565420 104 18263080088855495460 14739800 52 18342457088617954504 14849402 71 18334011706030499738 14950920 106 18337386046089855950 15264996 151 18335989739939106449 15351339 4 18270693064485940632 15392192 104 17169002242568690750 15890870 6 18120097436454107716 19315092 285 18187925045206503595 19319366 153 18265335199761977164 20511986 3 18187641432127558975 21033648 29 16415197828490754443 21130935 74 18114185259236179659 21792964 463 17969244328879104605 21814621 53 17313388894907090801 3886686 26 17116073591492062531 4073 2 18043255836562233171 4149490 64 17822017527581480195 4561138 5 18262515892829010201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.7 19.29 5.82 2.13 11.31 6.57 1.54 -3.62 -5.73 -10.05 -3.02 -0.78 -0.41 -5.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1539.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 419.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 19 64 23 30 45 31 18 34 21 41 50 36 27 26 59 47 17 53 2 28 7 44 52 15 60 46 11 39 62 22 61 48 63 56 16 51 40 42 13 35 25 29 38 6 20 57 10 4 54 37 65 9 24 32 33 12 3 58 55 8 49 43 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.2 10 0.51 11 0.1 12 0.33 13 0.2 14 0.33 16 0.1 17 0.04 19 -0.14 2 -0.08 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 0.14 25 0.06 26 -0.14 27 -0.11 28 -0.15 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 34 0.14 35 0.14 36 0.66 37 0.91 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 69 0.5 7 -0.57 8 -0.18 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 36 anion 3 5 6 37 anion 5 1 7 11 13 16 rings 5 2 8 12 14 17 rings 6 11 16 22 26 28 31 rings 6 12 17 23 29 30 32 rings 37 0 0 0 2 2 0 0 1 1