60193955 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 16 8 8 8 7 7 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 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 17 18 19 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 28 28 29 29 31 31 32 33 33 33 27 31 18 21 58 30 33 10 11 17 12 14 18 15 20 44 27 32 10 11 12 13 36 37 34 35 38 39 15 16 15 21 40 20 26 27 41 42 19 22 23 43 28 45 46 24 47 48 25 49 50 25 51 52 53 54 29 55 30 56 30 57 32 59 60 61 62 63 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 21 15 40 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 4.6302 -3.4518 -3.3985 3.5506 1.6044 -2.4191 -0.7228 4.1169 -0.0029 1.2629 0.2121 -1.2675 0.0989 -2.4369 -1.0547 1.1815 2.0945 -3.443 -4.5821 0.6322 -2.9571 -4.3103 -5.8644 -5.092 -6.3542 2.5673 3.5674 1.3999 3.3456 2.769 5.9441 5.4794 2.9004 0.1115 -0.4133 1.0615 2.0049 -1.4165 -1.2012 -3.0621 1.9056 1.567 -4.7861 -1.3704 -2.19 -3.8147 -3.2483 -4.704 -6.6262 -5.738 -5.3045 -4.5326 -6.8796 -7.0431 3.0507 0.892 4.4136 -3.7305 6.959 6.0983 3.669 2.4634 2.1689 -3.7134 -2.528 2.9246 4.8584 -1.9065 -0.4786 2.7695 -3.1829 -0.7949 -1.4919 -1.6868 -1.1101 0.7342 1.0115 1.4816 1.5792 -3.1958 -1.298 -0.6136 2.8598 1.6037 -0.497 -1.4417 -1.6449 -1.6953 1.4229 -3.3336 3.9777 2.5334 3.7914 -3.6757 -3.3799 6.1205 -1.1899 -2.5895 -2.3317 -0.8514 -2.1904 -0.695 1.3426 -3.379 -3.9896 0.3632 3.5442 1.6231 1.0324 -0.5436 0.4577 -0.8867 -2.3928 -1.476 -2.583 -2.6501 -0.8988 0.457 4.9291 2.4026 3.2808 -3.8658 -3.2945 6.853 6.4506 6.1142 -1.4685 0.4746 1.8605 -0.9448 -0.0957 0.8657 0.1755 1.0089 0.7283 1.2766 -0.5227 1.5444 0.4399 0.801 0.4881 0.0895 -0.4554 0.3772 -0.3147 -0.0671 2.1106 -1.8154 -0.1743 -2.4379 -1.596 -0.1225 -0.1758 -0.4163 -0.4719 -0.6154 -0.367 0.8973 -1.0771 -1.4938 -0.5425 1.9547 1.7627 1.6437 2.5572 -0.033 -1.5213 0.0896 0.1295 0.1292 2.8927 2.482 -2.0774 -2.1855 0.3862 0.3526 -3.4973 -2.344 -1.6895 -1.9021 -0.0189 -0.514 -0.6294 2.7021 -0.6852 1.7803 -1.3451 -0.1285 -1.8925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.233 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17760096502711136578 10411042 1 18337392621890897802 10675989 125 18266745877222777244 10940486 97 18127414440995676537 11135926 11 18266180728472252001 11477941 20 18124609587434711478 11488393 25 18336266854953649787 11763715 3 18121793724944222374 12788726 201 17539145960766000538 13009979 54 18059855017941382875 133893 2 18336561476788142065 13540713 5 18201452371834888025 13757389 114 17693103963389519172 13911987 19 17906457984695755877 14068700 675 18201708514873219531 14508225 48 18337666399937788047 14556957 393 18044958795885872622 15021287 119 18268160768894606915 15198563 99 18122623847527335046 15439362 3 18335979891172057221 15705408 1 18337684048443763612 15961568 22 18409731721745481618 16992727 255 17464525404722748597 17686467 74 18342167818745802106 19319366 153 17982725569695232813 2132832 1 18271523113569000523 21344244 246 18338510949691094494 21927370 108 18265342702590405963 23559900 14 18335416889378991459 23576562 1 18264209111214755373 24771293 8 18342737382958746066 249057 3 18196931064226258013 25147074 1 18202293480944454091 3380486 145 17905340528177191531 3504750 166 17252574687568945290 376196 1 17681545162666007824 4015057 19 18261119543016002194 4280585 95 18265885861455644786 44802255 64 17394452841427058604 45266715 3 18196382639641223124 46194498 28 18190437503187280167 469060 322 18198062473748375590 5080951 261 17481112658525224182 563151 97 18267597986039598009 57527293 21 17912366425197457450 5969126 39 18196082253834219854 6058803 2 18200611253887649353 6669772 16 18123476243879558892 6700243 42 17555477045649487526 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 12.15 7.5 1.64 5.97 9.38 0.14 -14.2 4.46 -13.97 2.58 1.81 -0.26 -3.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 14 37 20 35 38 26 25 30 8 24 16 21 33 47 45 6 48 18 9 36 42 22 17 10 34 15 5 44 39 23 3 41 46 7 28 27 49 2 11 12 40 4 43 32 29 13 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.2 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 44 0.27 5 -0.69 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 27 31 32 rings 5 19 22 23 24 25 rings 5 7 13 15 16 20 rings 6 16 20 26 28 29 30 rings 6 6 9 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 1