69442988 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 35 8 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 10 9 13 4 5 16 17 6 18 19 7 20 21 8 22 23 8 9 10 11 12 12 24 25 14 26 27 15 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 3.6631 -1.8911 1.0855 2.4905 0.0452 2.7944 0.3807 1.6863 -0.6217 1.9536 -0.3405 0.946 -2.934 -4.0567 -5.2013 0.8953 0.9977 3.2288 2.578 -0.0365 -0.9259 2.9622 3.7276 -1.1116 1.1422 -3.3024 -2.5633 -3.665 -4.4242 -5.6312 -4.8626 -5.9942 -2.0936 -0.1475 2.7965 2.3815 1.8834 0.9649 0.418 -0.0152 -0.5329 -1.3903 -1.8966 -2.3251 -0.5715 0.4539 0.0747 3.8353 2.7484 3.078 2.4307 2.1262 2.0916 0.9838 0.6586 -2.6372 -3.3929 -1.5477 -0.67 1.4392 0.5569 -0.8909 0.0074 0.8275 0.6037 -0.8006 0.2865 -0.1303 -0.3596 0.3535 -0.2367 0.0599 -0.481 0.1419 -0.4064 -0.0932 0.0735 0.0332 0.9556 -0.0057 1.3794 0.2827 -1.2232 -1.4266 0.1048 1.4377 -0.1318 -0.6 -0.0351 -0.262 1.1021 0.3132 -0.9948 0.6708 1.9944 0.9054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04239DAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.9123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.393 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18261103132088187432 10465860 228 18341618139512506153 10493431 412 18122625225848183512 10967382 1 18410567409999626212 10980938 120 18411134770668286629 11471102 20 18410287008622314917 12346645 6 18412826897456637693 12390115 104 17690578788950076696 12553582 1 18266446621160634350 12644460 14 18334297582415077592 13140716 1 18121770901450684920 13380535 21 18190461756176321654 14178342 30 17836627983808551096 14790565 3 18411428293450814356 15442244 35 18340206293573298545 15475509 35 17022615351816447187 15475509 8 17772500926845181596 15501101 241 18259983773326443677 16945 1 18265315374161212020 18186145 218 18343302595600062597 18785283 64 18187931737050263764 193761 8 18049715514925914974 20645477 70 18335123298852835503 20671657 1 18340764965559750070 20739085 24 18337402543006667792 20871998 22 18126287437166278886 21029758 27 18263642875326002342 21041028 32 18267864990896195008 21501502 16 18267858565730901247 21524375 3 18055635276855160253 21665062 11 18411143549629230849 22182313 1 18193251037235814332 23184049 59 18412822469393003591 2334 1 17544463615356388972 23598291 2 18059280054674518407 25 1 18337953523017896172 2748010 2 18122600796511527748 305870 269 18267021845992839845 3071541 12 18339359785657777084 3071541 250 18339082584321284150 5104073 3 18410301320076000499 54173680 148 17257652214473468342 7364860 26 18412827996920779750 7832392 63 18270959175688665926 81228 2 17475505084592399736 8272917 22 18341341032791640711 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 308.77 6.97 2.98 0.8 9.95 1.15 -0.06 -1.34 -2.4 -3.13 -0.07 0.22 -0.07 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 13 3 17 11 14 12 15 16 18 5 9 8 4 2 7 6 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.11 10 0.11 11 -0.15 12 -0.15 13 0.28 2 -0.36 24 0.15 25 0.15 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.08 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 5 1 1 hydrophobe 1 15 hydrophobe 1 2 acceptor 6 3 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1