53301264 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 8 8 8 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 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 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 29 29 29 30 30 30 16 29 14 16 6 7 14 6 8 10 16 9 31 12 13 32 11 33 34 11 20 15 22 21 17 35 36 18 37 38 15 23 19 39 40 19 41 42 43 44 25 45 24 46 26 47 27 48 25 28 49 27 50 51 52 53 54 30 55 56 57 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 6 10 8 16 2 1 6 4 5 9 31 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 49 50 51 52 53 54 55 56 57 58 59 -2.6501 2.1075 -0.416 1.3144 -1.171 0.2152 2.6086 -2.1816 -0.0681 -1.3276 -1.4402 3.606 3.1151 1.1704 -0.2136 -1.3369 4.9967 4.5071 5.4987 0.8102 -1.9608 -2.599 -0.3831 -1.0813 0.2944 -2.7628 -1.6552 -1.6064 -2.9519 -4.4388 0.4422 2.5181 -2.3498 -3.1501 3.7162 3.3246 2.4215 3.1605 5.7002 4.9692 4.451 4.8661 5.6642 6.4665 1.872 -3.0264 -3.4875 0.4683 0.9778 -3.7551 -1.7784 -1.0179 -2.6418 -1.57 -2.6608 -2.3968 -4.7055 -4.748 -5.0076 1.8376 0.9874 2.4243 0.3034 0.4075 -0.2318 0.3698 -0.6693 -1.6997 0.7192 -1.9425 -0.5533 1.8138 0.6894 0.7967 1.6743 -0.4577 1.9066 0.9828 -2.746 -3.2227 0.9726 1.0608 -4.2769 -4.0399 1.2369 1.2702 -5.6688 3.0097 3.0456 -0.0906 0.0237 -0.6026 -0.665 -0.312 -1.5971 2.4363 2.2594 -1.077 -0.8611 1.6409 2.9407 1.3373 1.0233 -2.6291 -3.3935 0.9701 1.1194 -4.8675 1.4189 1.4764 -6.2516 -5.6734 -6.1675 3.9002 2.9829 3.9312 2.1518 3.0537 1.5776 -2.0947 1.5436 -0.0271 0.4517 0.7647 0.6076 0.9607 0.5536 -1.0303 0.6851 -0.0972 0.6433 -1.3562 -1.8809 1.2494 0.5248 1.2629 0.5613 0.3195 0.5897 -1.5798 -3.2502 0.3426 0.2072 -2.9401 -3.7773 0.2247 2.3412 2.6225 1.831 1.6455 2.0432 0.4546 -1.1583 -0.0686 1.2217 -0.3559 -0.0435 1.5447 2.3258 1.2121 -0.4636 1.0736 0.2676 0.7044 -0.9537 -3.9237 0.0315 -3.3421 -4.8363 -0.4921 -0.1324 1.1983 1.773 3.2855 3.206 3.1744 1.6868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D501000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 17328259629824957901 10764073 3 16682269503651577339 107951 10 18058466338755258128 11421498 54 17701791381249421373 11552529 35 18267301126752861506 11578080 2 17758096469390859373 11582403 64 17487903306609325945 12058002 1 18271538571151349549 12160290 23 18116166621674595250 12173636 292 18342461439177167672 12422481 6 17677347017208099433 12633046 712 18341617049429641868 12788726 201 17905639900325140915 13004483 165 17392454990270816166 13009979 54 17758133861497366706 133893 2 17617069439972770474 13965767 371 18043262248816082976 14400156 96 17541977211618961185 14863182 85 17831626091087322899 15219462 58 18058730359512352716 15324884 4 17315632898859112726 15878777 1 14932877101224929565 17980427 26 17982736268289890117 1813 80 17246942335753642010 19319366 153 17986391075301028817 20600515 1 17977671136169898079 20602899 9 18191840410560715198 21756936 100 18131069329679551016 22182313 1 17243867753249289511 229495 10 17619622488898514409 23419403 2 17260721462527186421 23559900 14 18341040900962351864 238 59 17466471574579312438 25222932 49 18058464123586199617 27425 322 18059580126744030385 3380486 145 17532373247758484484 3552219 110 17540826418059876632 376196 1 16376310202328764428 469060 322 17240484757528169881 497634 4 18191874646473493156 57527358 35 15837561672698847642 59755656 520 18341618070861653368 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.8 6.9 5.3 2.99 10.48 9.4 2.63 -5.11 -3.31 -5.21 -2.52 -3.52 -3.75 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 9 8 3 12 2 11 6 13 5 10 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.43 10 -0.14 11 -0.14 14 0.54 15 0.09 16 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.57 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 6 0.44 7 0.3 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 5 5 6 8 9 11 rings 6 10 15 22 23 26 27 rings 6 4 5 6 10 14 15 rings 6 7 12 13 17 18 19 rings 6 9 11 20 21 24 25 rings 30 2 2 0 0 0 0 0 1 1