11823236 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 20 21 21 21 22 23 6 12 7 16 13 22 16 22 7 10 11 8 24 9 25 26 12 13 27 28 29 30 31 32 14 15 17 33 17 19 18 34 20 21 35 23 36 37 38 39 40 41 42 23 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 2 6 8 24 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 -0.1094 -2.8528 1.9412 -2.7337 2.9653 -1.3887 -1.5891 -0.483 0.8587 -1.518 -2.4371 0.9645 2.0432 2.2205 3.301 -3.1386 3.385 -4.0529 4.4863 -5.5077 -3.7863 3.0592 4.3721 -1.5525 -0.4851 -0.6491 -1.3658 -2.5024 -0.7562 -3.4582 -2.2729 -2.3563 2.2994 4.3492 -3.8301 5.4631 -6.1847 -5.7589 -5.7014 -4.3981 -2.7335 -4.0122 5.2535 -2.787 -0.2988 1.6118 1.3976 3.6553 -2.2385 -0.8339 0.1179 -0.5442 -2.274 -3.2005 -1.936 0.2064 -2.5454 -0.3885 0.9422 -1.7754 1.6754 0.4521 1.3708 3.1781 2.4379 1.7769 -0.9275 1.0147 0.4573 -3.2928 -1.9294 -1.6583 -2.9034 -4.2227 -3.2453 -3.6263 -2.2718 1.3255 -0.0137 1.8694 1.7022 0.2937 3.7006 3.39 3.6015 2.4083 0.1482 0.0028 -0.1272 1.5608 -0.2711 -0.224 0.3781 -0.0647 0.0318 -1.757 0.3607 0.1274 -0.0004 0.2298 0.0894 0.4991 0.2104 -0.4666 0.0555 -0.1297 -0.4293 -0.162 -0.0622 1.4738 0.5648 -1.0949 -2.1324 -2.0897 -2.2459 0.1005 -0.0001 1.453 0.3173 0.2858 -1.4824 0.1273 -0.8308 0.884 -0.1795 -1.172 -0.6459 0.5557 -0.0879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B4688400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329427246977051235 10670039 82 17829904479191158268 10871710 139 17905615754177264853 10967382 1 18338235947393258754 1100329 8 18336542708187701594 11370993 70 18410290285635291577 11725454 13 17386839514068276237 12107183 9 18262786394765270154 12173636 292 18193837269726841062 12403260 363 18267295431504900993 12633257 1 18261098656979892354 12788726 201 18266163119244320339 13140716 1 18337101350261986026 13583140 156 18041291967245435555 138480 1 17545318575593494995 13965767 371 18114728404878763524 14123255 52 18409729547478959029 14178342 30 18265879415173515826 14466204 15 17830726556646065928 14863182 85 12141853059952802007 15475509 8 17555195557581873086 17834072 32 18411421700237755833 17980427 23 18055883633687451394 19591789 44 17905608805056991958 20157964 124 18337387129028360581 20510252 161 17980768451824592842 21033650 10 15768955479555354296 21524375 3 18271242721187844131 21709351 56 18123742055363794013 21860390 5 18055917593423733486 21864079 5 18337953523228749722 22182937 141 18411423946494926883 23227448 37 18410855490472611927 23558518 356 18043531826970935586 23559900 14 18201723934185288942 283562 15 17977098290585595955 335352 9 18410292472327436054 34934 24 18410006620494077498 350125 39 18338241590537245634 3882209 13 11986450315656618701 469060 322 17759821616277581667 474 4 18268993077442285051 5048184 11 18410858793112941528 5104073 3 18335137596366636130 5939293 188 18121496843344261547 633830 44 17700988643335297033 7164475 11 18270673311160855727 7832392 63 18411135827510011086 9981440 41 18049434035759278122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 9.21 4.22 0.88 3.37 0.38 0.11 7.45 0.03 0.26 0.42 0.55 -0.2 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 9 1 6 7 5 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 12 0.08 13 0.08 14 -0.15 15 0.03 16 0.66 17 -0.15 18 0.06 19 -0.18 2 -0.43 22 0.71 23 -0.14 3 -0.23 33 0.15 34 0.15 36 0.15 4 -0.57 43 0.15 5 -0.57 6 0.28 7 0.28 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 4 acceptor 1 5 acceptor 3 18 20 21 hydrophobe 3 6 10 11 hydrophobe 6 1 6 7 8 9 12 rings 6 3 13 15 19 22 23 rings 6 9 12 13 14 15 17 rings 23 1 1 0 0 0 0 0 1 1