70563337 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 8 8 8 8 8 8 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 2 2 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 16 16 16 17 18 19 19 19 20 20 20 21 21 21 23 23 23 11 21 15 41 11 15 22 45 22 8 9 11 15 12 13 16 24 25 14 17 18 17 26 18 27 19 28 29 30 31 32 33 34 20 35 36 22 37 38 23 39 40 42 43 44 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 7 8 9 11 15 3 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 2.1829 3.1611 3.5599 4.0942 -7.6576 -5.9739 2.6606 1.1491 3.278 -1.5838 2.8749 0.4452 0.4866 -3.0451 3.393 4.775 -0.9212 -0.8799 -3.9625 -5.4556 2.2952 -6.3533 1.4774 3.1308 2.7757 0.9119 1.0189 -3.3027 -3.2714 4.9984 5.3574 5.1227 -1.4596 -1.3852 -3.7052 -3.7613 -5.729 -5.6564 1.9202 3.3464 3.6212 1.8289 0.4265 1.5406 -8.2392 -1.9851 2.7067 -1.1875 1.4309 -0.2431 -1.7498 0.36 0.6722 0.2272 1.2306 -1.0061 0.7934 0.8301 1.5284 1.5215 -0.0819 1.0726 1.1092 0.2898 0.6285 -3.3019 -0.5877 -4.2581 1.1557 -0.567 0.6791 0.7365 2.1397 2.1643 -1.0356 0.7036 -0.1519 1.1624 1.2273 -0.3272 -0.3347 1.2042 1.2383 -3.3016 -3.6108 3.4503 -4.2555 -3.951 -5.277 -1.0308 0.1304 0.0855 -1.5296 -1.5391 -0.2188 -0.0164 0.1612 0.1397 1.5902 0.1014 -0.531 1.3379 -1.0775 0.0814 -0.5412 1.6122 1.3186 -1.0967 0.0476 -0.0006 -0.4181 -0.0609 0.4237 2.1576 2.1578 2.3097 -2.0203 0.9567 -0.785 1.1251 1.1219 2.6484 2.2585 -2.0516 -0.8234 0.9278 0.8906 -0.8888 -1.4475 -0.4131 -0.3589 1.4607 0.4438 0.0316 -0.2782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434B60900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.9449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 7925636639414911219 11796584 16 18409160005536670155 12236239 1 17821444673786816801 12596602 18 16988844986605298739 13150687 139 17970092087504854220 13167823 11 18272654520019496861 13533116 47 18342740689777316131 13583140 156 17916565567245754329 13878862 14 10735594614767887819 14863182 85 18342453712810648014 15183329 4 12324232850919996693 15348495 7 11167931486240058997 15537594 2 18060136570417467439 17492 89 18196933271301215531 17844677 252 18410297987055342525 20645477 70 18260266321892075129 21033648 29 13614240322758626243 212847 35 11095887072544177753 21285901 2 17603302635760403549 21503847 285 9367337146126050851 22224240 67 18271513287026536944 22289505 5 8790887406145031322 235170 7 17894905214195667719 23559900 14 18195521493754339673 239999 70 18130793347464611582 25222932 49 17845644971621087023 3004659 81 18260831488328202453 3060560 45 18335150791144277612 33382 64 18412831257550063259 4340502 62 18201430398275461280 5104073 3 17631451168571250665 6433294 58 18339360760785002703 7495541 125 18272365425655284993 7970288 3 17548703975948636423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.11 13.18 3.13 1.31 29.95 4.35 0.13 2.48 -0.05 -3.13 -0.16 -1.61 -0.28 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 76 47 70 27 38 69 63 14 34 74 77 40 30 56 57 72 23 28 60 54 75 41 68 44 58 33 61 39 52 12 53 59 17 55 66 73 46 25 62 43 71 48 19 16 67 49 42 50 65 36 45 37 32 64 6 21 13 35 11 24 31 2 18 15 8 22 20 26 10 7 3 4 29 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 0.14 15 0.66 17 -0.15 18 -0.15 2 -0.65 20 0.06 21 0.28 22 0.66 26 0.15 27 0.15 3 -0.57 33 0.15 34 0.15 4 -0.57 41 0.5 45 0.5 5 -0.65 6 -0.57 7 0.27 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 4 15 anion 3 5 6 22 anion 6 8 10 12 13 17 18 rings 23 1 0 1 0 0 0 0 1 1