60192927 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 16 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 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 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 3 4 5 15 11 39 8 9 13 8 9 10 30 11 31 13 32 12 14 33 34 16 18 20 35 25 26 17 21 19 36 37 24 38 22 40 41 24 42 23 43 23 44 45 46 47 48 27 49 28 50 29 51 29 52 53 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 8 10 9 30 2 1 8 5 11 7 31 2 1 9 5 13 7 32 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 -2.7135 1.6196 -2.9276 -2.7219 -1.2684 -1.8194 0.6524 0.1354 -0.8015 1.7366 0.2824 3.0854 -1.3667 1.3367 -3.8967 3.5394 3.6122 4.0346 3.6833 2.2858 3.8828 4.7087 4.3629 3.6348 -4.1482 -4.5776 -5.0804 -5.5099 -5.7613 0.9224 0.4573 -1.1022 0.0362 -0.3558 0.3103 2.7409 4.4981 5.09 1.6828 3.9439 2.6971 1.976 3.8143 4.7615 5.7032 3.579 5.245 4.3739 -3.6232 -4.3987 -5.2752 -6.0393 -6.4865 0.4335 1.5366 -0.3028 1.8801 -0.1202 -1.2127 0.0351 0.114 0.306 1.0452 1.4221 0.693 -0.537 2.3241 -0.129 -0.6591 -1.7263 1.6197 -3.1466 3.2511 -0.9219 -3.2292 -2.2621 2.8988 -1.4937 0.7912 -1.9384 0.3466 -1.0181 -1.004 -0.7328 1.3465 2.3009 1.4331 2.665 -1.6632 -1.5385 1.3613 2.3809 -3.8497 -3.4433 4.2486 -0.1408 -4.2517 -2.9888 -2.6994 -2.1263 3.6208 -2.2229 1.8588 -3.0011 1.0628 -1.3645 -1.594 -2.5611 -2.8207 -1.5798 -0.8561 2.3714 0.0947 -1.3503 0.5115 0.571 -2.0897 0.6146 1.544 0.9584 -0.4113 0.2071 1.2764 1.0456 0.7084 1.3894 -1.0684 -0.4154 -1.5466 1.4329 -0.271 0.3857 0.6664 1.3233 1.4636 0.3408 -1.9705 0.6611 -1.4883 -2.9793 0.9313 1.9395 1.8965 1.0857 -3.0392 1.5075 0.3292 1.6873 -1.8216 -0.8058 -0.0181 -2.1767 -2.1826 1.7676 -0.882 0.2998 0.7767 1.9449 2.194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396789F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17336173867741454760 10369192 42 18118680165965787572 10928967 22 18040426673069809731 11135926 11 18129648812433279364 11370993 144 18412544319290608025 11552529 35 17770491242933694199 12107183 9 17986682476194703507 12236239 1 16988563562872698752 12422481 6 16414919621625200061 12553582 1 18058727988727445902 12623949 98 18339929319617326015 12633257 1 17632005386318069487 13533116 47 18340495542456724043 13583140 156 18271231828997931005 13726171 33 15792022116724855885 13782708 43 17968365776507440650 14950920 106 18202006538543239611 15131766 46 17772459338788546777 15219462 58 18196960926374284096 15664445 248 17386298678917468436 16752209 62 16153973717085453489 17349148 13 16950840422909387417 17844677 252 18343588434427095937 17980427 23 15984805031046904776 1813 80 17845377652877545990 20645477 70 18342175583592128378 20715895 44 16987173626015531113 20832881 197 18266179435323268418 21033648 29 18043227193773658145 21421861 104 17775010085140872526 22182313 1 17823115922126998175 23559900 14 18040720276843389327 25222932 49 17629763641213104575 3117164 225 18200880574085208969 394222 165 17058352924610043736 44317340 157 8646499539702438551 5104073 3 18202009850026283203 563151 74 18129655447661770016 613672 6 17982149142620336854 6823239 73 17458349654141520720 8272917 22 18130790113660302936 8863177 126 18408889533459673875 9658208 31 17389637732169274837 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 11.95 3.27 2.25 9.85 0.08 1.1 -6.06 -3.3 -5.73 -0.95 0.92 0.26 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1217.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 15 7 12 4 8 20 16 17 21 5 14 19 10 13 3 9 11 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings 29 3 3 0 0 0 0 0 1 1