16420628 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 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 17 17 18 18 18 20 20 21 21 22 22 23 23 24 25 25 28 28 29 29 30 31 31 31 19 26 31 24 45 27 6 12 17 13 32 12 16 16 27 19 27 40 11 12 13 14 15 18 16 19 20 21 22 23 33 34 35 24 36 25 37 28 38 29 39 26 26 41 30 42 30 43 44 46 47 48 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 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 42 43 44 45 46 47 48 -2.7757 -6.0449 -4.7558 0.585 2.6774 1.9268 1.9645 1.251 -1.0533 0.3605 -0.7637 1.7591 0.5719 -0.5036 -2.1499 0.919 4.0937 -0.3834 -1.5696 -2.8113 -2.7968 4.7652 4.8168 -4.1198 -4.1051 -4.7666 0.2888 6.1596 6.2112 6.8826 -6.6337 2.2802 -0.2361 -1.4286 -0.2147 -2.3077 -2.2931 4.2343 4.3174 -1.7329 -4.5442 6.6829 6.7745 7.9683 -4.1555 -7.6485 -6.1007 -6.7303 -2.3479 1.7707 1.2664 -5.4308 1.2138 2.3379 -1.1117 -3.2538 -3.8539 0.7218 -0.178 0.1631 2.0565 -1.509 0.3331 -2.0035 1.1782 3.1981 -2.5663 0.563 0.5868 0.0974 2.2239 1.0465 1.0701 1.2999 -4.2351 0.0623 2.1887 1.1078 2.0036 3.26 3.8278 2.892 3.8154 0.3662 0.4127 -0.7198 3.0727 -4.6094 1.2442 -0.7762 3.0019 1.081 1.0363 2.3756 2.7841 1.0763 0.06 0.0667 -2.3435 0.1458 -0.0277 0.0121 0.0216 0.0828 0.1028 0.0306 0.0413 0.0032 0.0223 0.0534 0.0442 0.0552 -0.0259 0.0019 0.0717 -1.1622 1.2537 -0.5976 0.548 -1.1591 1.2569 0.0506 0.1126 -0.5952 0.5504 -0.0212 1.3447 -0.2062 0.8858 -0.0093 -0.887 -2.1063 2.2016 -1.0757 1.0076 0.1203 2.2331 -1.0455 0.9987 -0.0202 -3.0734 1.169 1.8985 1.9197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA8F1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.157 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409451375770338669 10411042 1 17401767922515206322 105312 117 18114168748689940182 10835480 77 18198898292492552328 10906281 52 18201453496947877956 10940486 97 18117846722997675132 1100329 8 18339365283095194376 11135609 187 18337940235016914381 11135926 11 18337666417412757661 12107183 9 18335974299857887378 12236239 1 17775567520636490645 12293681 160 17918276441344501816 12422481 6 17385721379166951758 12597179 24 18187090537725188627 12643181 29 18410856582380683590 12788726 201 17202770272330824353 12838862 33 18338502084662694337 12969540 114 18335689546966756212 12977781 61 17273441510712241790 13140716 1 18409450258672854986 13583140 156 16515949450065870436 138480 1 17762055436973465338 13911987 19 18335410258017805037 14415360 78 18266160885750660677 14790565 3 18339649932158264288 14856354 85 15936415562852497072 14866123 147 18267025144512477362 15219462 58 17905644054259993297 15927050 60 18413389830521184799 17913733 40 18339662061403709139 18608769 82 18340771550493922091 20505436 4 17917430892013561549 20554085 129 17988064635130128698 20775438 99 16114541106660901999 21033648 29 18270112534777378184 21236236 1 18339922739537062982 21279426 13 18412830188161397862 21781051 124 17970092052559487418 21796203 349 16684331671647223386 23558518 356 17756707803658757624 23559900 14 18271246123371934096 23569917 315 18413111679680551158 283562 15 18270963440718603576 3178227 256 18337688467944219433 335352 9 18411422813219919748 340366 18 18114184202415489420 350125 39 18193562392041222035 38695281 34 18410293601233791674 4015057 19 17631163263886644496 404807 14 14829982299332270228 4058900 60 18189336779597854721 4073 2 18269273629534069368 4408954 64 15724500231690731890 4516262 110 18340765936893187893 484989 97 18048871086133527471 5104073 3 18267297815692045832 5385378 56 18337679598651564921 563151 74 18125469465678007433 59755656 520 18412261753017703173 6669772 16 18341054025760643942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.58 13.73 4.8 1.04 7.1 8.07 0.27 -13.66 -0.53 -0.22 -0.6 -1.52 -0.5 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.84 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 0.28 32 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 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 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 5 6 10 12 13 rings 6 15 20 21 24 25 26 rings 6 17 22 23 28 29 30 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 19 27 rings 31 0 0 0 0 0 0 0 1 45