58800736 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 16 8 8 8 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 2 5 5 5 6 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 2 3 4 7 49 7 8 10 7 11 13 9 15 12 13 16 17 24 19 20 25 14 18 26 22 23 27 21 28 29 30 31 32 33 34 21 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 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 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 -3.2158 -3.7295 -3.5727 -3.6402 -0.8481 -0.6909 -1.4641 0.552 1.3383 -1.7083 -1.3158 2.7383 0.7013 3.6303 1.1891 -1.508 -1.4887 3.3544 -0.9702 -0.95 2.5812 4.5165 4.5008 -2.762 -2.3786 1.2461 3.0842 0.7057 -0.7314 -2.433 -1.3352 -0.5044 -1.713 -2.1887 4.4359 -1.4939 -1.2766 0.1012 -1.2214 -1.4795 0.1216 3.0633 5.2326 5.0915 3.9059 5.2164 3.8789 5.0754 -4.7014 -0.3252 0.9176 -1.5523 -0.0843 1.0517 -1.3573 -0.2001 1.1612 -0.0155 2.2818 -2.7149 0.094 -1.2672 -1.1088 2.4129 3.1321 3.1386 1.3458 -3.5247 -3.5222 2.503 -1.1802 -1.186 2.1488 -2.7828 -2.2009 -2.0497 3.3728 3.8955 3.6912 2.509 3.5704 2.546 3.9845 1.4487 -4.4872 -2.9847 -3.7366 -2.9734 -4.4821 -3.7431 3.4765 -0.3531 -2.1129 -1.1526 -0.3594 -1.1622 -2.1189 0.9479 0.0334 -0.8916 -0.6572 1.4005 0.0172 0.0191 0.0237 0.0061 0.0014 0.0208 0.0253 -0.0098 0.008 -0.0127 -0.0006 -1.2436 1.2775 -0.0163 -1.2372 1.2838 -0.0118 1.2425 -1.2785 0.1767 0.1539 0.0047 -0.0073 -0.0229 -1.191 -1.437 -2.1283 1.4424 2.1742 1.2753 -0.0257 -1.2314 -2.1399 -1.3158 2.1931 1.3007 1.3353 -0.0223 1.2927 1.2541 2.152 -1.3413 -2.1804 -1.2931 -1.0548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03813A6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.2539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18057861698108618527 10967382 1 18266458895875699828 1100329 8 18410287021312129027 11578080 2 16985739011599885146 11680986 33 18266464393755585648 116883 192 18342459261760487302 12403259 226 18411696595118645805 12553582 1 18410015442314854746 12788726 201 18413110576020739648 13140716 1 18266461082267605786 14178342 30 17982451499242361072 14223421 5 17615970349383482747 14251757 5 18337126621918523982 14790565 3 18266477445898330992 15042514 8 18410013264434555211 15196674 1 18410572915968565949 15209289 33 18341059509974262441 15442244 35 18410853287296794202 16728300 4 17462264851412701962 16752209 62 18263631901241260994 16945 1 18411420617863571818 19591789 44 18265901254770992154 20028762 73 18201718427799988543 20510252 161 18343017761858979104 20739085 24 18119560758614721289 20775438 99 17048465081124525519 20871999 31 18267318551498309742 20905425 154 18124599936168033772 21501502 16 18195526124008717950 21524375 3 18264488382076131406 23184049 29 18338232773570598106 2334 1 17978511167395744514 23402539 116 18342163449776832166 23419403 2 16607940249486143124 23559900 14 18342736364787771848 238 59 16888028372825515605 2748010 2 18051696834572724990 283562 15 18339358561623765833 3084891 72 18411975836886949027 335352 9 18410572847032610421 34934 24 18194958780245470720 350125 39 18338242561226760872 352729 6 18411986866225613766 43471831 8 18048032969713508402 5104073 3 18411701027619848225 58807428 26 17978228262411085786 59554788 170 18408612473624798181 59755656 215 18127416639934315607 7097593 13 17834410281656105555 81228 2 18337954592374965240 9709674 26 18340770459118496238 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.57 6.79 4.34 1.14 4.65 0.59 -0.06 1.19 0.1 -1.97 0.03 -0.11 0.23 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 0.14 11 0.14 12 -0.14 13 -0.15 14 0.14 15 -0.15 18 -0.15 2 -0.68 21 -0.15 26 0.15 28 0.15 3 -0.65 35 0.15 4 -0.65 42 0.15 49 0.5 5 -0.14 6 -0.14 7 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 16 17 hydrophobe 3 11 19 20 hydrophobe 3 14 22 23 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 9 13 rings 6 8 9 12 15 18 21 rings 23 0 0 0 0 0 0 0 1 1