173576 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 45 20 4 11 31 5 6 10 7 21 22 8 23 24 9 25 26 9 27 28 29 30 13 14 12 32 33 15 34 35 16 36 17 37 19 38 39 18 40 18 41 42 20 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 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 -6.4488 -5.2857 0.0253 1.305 1.5943 1.1088 0.5721 0.0766 0.4112 2.4371 -0.2912 -1.5879 3.1662 2.7223 -2.8138 4.1906 3.7469 4.481 -4.0967 -5.3131 2.5899 1.6348 2.0615 0.8931 0.8897 -0.3983 -0.9272 0.0509 -0.3772 1.3395 0.0561 -0.4491 0.4857 -1.4841 -1.7478 2.9836 2.1628 -2.9231 -2.6654 4.7619 3.9724 5.2782 -4.0142 -4.2553 -7.2332 -1.2624 0.5941 0.0853 0.7578 1.8062 1.5209 2.9445 2.6499 3.6418 -0.2879 -0.896 -1.6475 -0.468 -1.0441 -0.7279 -1.4139 -1.9898 -2.1747 -1.49 -0.5983 2.2416 1.333 2.0104 0.8849 3.6746 2.5555 2.2382 3.1771 4.3999 4.1699 -0.356 -0.4449 -1.6604 -2.1843 -2.4085 0.0899 -0.923 -0.2095 0.0507 -1.5595 -2.5834 -2.9116 -1.9489 -2.2786 -0.6734 0.4029 -0.2019 0.4137 0.1143 1.2266 -1.227 1.2919 -1.1573 -0.0517 0.0711 -0.6116 -0.3033 -1.1003 1.2037 -0.2415 -1.1395 1.1645 -0.0071 0.0792 0.0734 1.061 2.216 -1.4826 -2.0907 2.0454 1.6232 -0.9995 -2.1183 0.0165 -0.3022 1.3315 -1.5942 -0.7155 0.6483 -1.0773 -2.0109 2.1265 -1.2026 0.5168 -2.0517 2.0456 -0.0377 1.0707 -0.6647 0.3937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A60800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.8943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16950279629351347619 11140007 195 18131632274736435935 11405975 8 18339928242197622171 12166972 35 18201722881860000299 12553582 1 18338785758926274878 12616971 3 17846218912844224191 12617007 42 18410582802962013734 12788726 201 18263650567596696202 13004483 165 18339917130874296186 13052359 8 17832979456098303908 13134695 92 18342454880582823349 13533116 47 18191868040877101671 14341114 176 18335708282236430907 14347329 18 16589686982703190901 146900 427 10809342226791747407 15042514 8 18122905322229523744 15420108 30 17556276686838948328 15806764 133 17677315208885761389 15885798 251 18412260601771379866 1601671 61 18341052913179133647 17349148 13 17703798033083691851 17492 89 18125437759850333823 17980427 26 17626369483357727292 1813 80 18341058440680594566 20369508 70 18412261769907610251 20832881 197 18334294240999482891 21285901 2 18058744480879675654 21478907 32 18194120703267017890 23557571 272 18341326688001993618 23559900 14 17822857614789574283 3004659 81 18041283180017017654 314173 41 18409732880389872742 3411729 13 18199179779963300832 345986 75 17970613117570150834 465052 167 18409174315724882175 5104073 3 18198912586206673227 6443956 14 18341615910182035926 7164475 11 18117560622425322310 7364860 26 18126285487329961788 81228 2 18267029358317668378 8509985 295 18412547621851517703 8863177 126 18042418000724032475 9841814 1 18335689581368478314 9971528 1 18201997750454485155 9981440 41 17331389282584531001 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 10.28 3.48 1.24 17.7 3.62 -0.04 -9.61 -0.44 -1.5 -0.33 -1.09 0.33 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 806.205 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 29 26 63 61 54 23 33 58 6 53 60 49 2 40 55 41 59 18 36 11 44 38 52 24 32 30 27 46 37 65 4 8 28 48 62 17 13 3 45 56 51 25 43 9 21 15 31 34 12 47 5 64 10 20 19 35 39 7 50 16 42 22 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 -0.14 11 0.27 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 0.66 3 -0.9 31 0.36 36 0.15 37 0.15 4 0.41 40 0.15 41 0.15 42 0.15 45 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 20 anion 6 10 13 14 16 17 18 rings 6 4 5 6 7 8 9 rings 20 0 0 0 0 0 0 0 1 1