16473 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 17 16 8 8 8 7 7 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 2 2 2 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 4 5 7 20 15 8 14 15 37 38 9 10 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 16 33 34 17 17 18 19 21 35 20 36 21 1 2 2 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 1 1 1 1 1 2 2 1 1 1 1 2 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 -3.9082 -4.4689 0.8985 -4.41 -5.3556 1.7626 -4.7807 3.1774 3.8293 3.8477 5.3365 5.3552 6.0024 1.2147 0.7837 -0.2527 -0.5033 -1.3009 -1.7805 -2.8422 -2.605 3.3057 3.3774 3.6538 3.6733 3.4098 5.7795 5.5326 5.5533 5.8108 7.0693 5.9301 1.5114 1.5287 -1.1064 -1.9314 -4.8129 -5.4572 -2.4992 0.6799 2.3205 2.0043 -0.3306 0.1216 0.8348 0.4055 -0.1226 -0.1762 0.1191 0.0638 -0.4599 -1.2293 1.1089 -0.968 0.4046 -1.8685 0.9298 0.0241 -1.3627 1.4956 0.3565 -1.1998 -1.2571 0.2655 -0.3284 1.1972 1.1385 -0.4227 -0.21 -1.5543 -1.74 -1.7792 -2.9361 2.0031 1.7831 0.1866 -0.0112 -0.0843 -0.0665 -0.6804 -0.6376 -0.0096 1.5869 -0.0022 1.2785 -1.2491 1.2827 -1.2413 0.0377 0.0142 -0.0403 -0.0058 -0.0377 0.0024 -0.0617 -0.0532 -0.0216 -0.0243 2.1555 1.3871 -1.315 -2.1525 2.1796 1.3337 -1.3367 -2.1111 0.0401 0.0611 0.9334 -0.8761 0.0269 -0.078 1.9807 2.0085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000405900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334291010883304559 10912923 1 17531242894217760474 11315181 36 18202002152785323352 11646440 116 18130515188471802433 12236239 1 17821447959241164718 12390115 104 18056489357083328921 12403814 3 17385719175743136165 12616971 3 17385439930181694150 12788726 201 18187926110844014824 13140716 1 18339081613447847665 13533116 47 17988081072482237790 13583140 156 15410321273532641806 13675066 3 17917429877615419138 13760787 19 17749107803046217826 13760787 5 17095239241866893726 13862211 1 18409725162196030535 14386348 63 18060140938261914222 14573314 32 17561368365904052392 15042514 8 18123752217325923103 15099037 51 18411140237966430293 15196674 1 18338234980825202532 15375358 24 18060420213946376422 15788980 27 17531246162318419110 1601671 61 18409730642853829676 17804303 29 18338797917640410416 17844677 252 18341898544984292576 19141452 34 17917710231727193174 19489759 90 17846778499088815681 19784866 9 17822290154613908410 200 152 15626224602156465315 21267235 1 18337677520367837471 21279426 13 18197499515204188660 21421861 104 17605544445464516074 2215653 11 17917433099305037326 22182313 1 18130244691141765711 23175994 123 17489872660725416209 23366157 5 17753328961493175676 23402539 116 18413383241840067742 23536379 177 15864068754332930580 23557571 272 18200606876772246326 23559900 14 18272660030641879478 23569943 247 17628933239320234598 300161 21 17821725057377129982 3004659 81 18186804669608597142 335352 9 18409727383443040373 34934 24 18337665330570033051 350125 39 18337958999607438235 3545911 37 18342740706593363755 4214541 1 18410855477624613581 4340502 62 15339114650434819502 5104073 3 18338800138212518736 5385378 56 18269565935885726131 542803 24 17385444306441983076 559249 180 18334852810123295594 59755656 215 18338518526493641062 7226269 152 18342739589617283944 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.32 13.13 1.86 1.05 6.24 0.26 -0.15 -0.21 -0.22 -2.48 0.08 0.84 -0.1 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 14 16 13 4 9 15 12 8 7 5 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 14 0.44 15 0.54 16 -0.14 17 0.09 18 -0.15 19 -0.15 2 1.45 20 -0.01 21 0.18 3 -0.57 35 0.15 36 0.15 37 0.42 38 0.42 4 -0.65 5 -0.65 6 -0.66 7 -0.98 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 14 15 16 17 rings 6 16 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 1