46232174 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 9 9 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 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 19 20 7 10 9 6 7 9 8 14 11 12 16 13 13 15 12 24 25 26 17 27 19 20 18 28 18 29 30 21 22 23 31 23 32 33 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 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 -3.038 -2.7287 -0.6638 1.162 1.4485 2.8812 0.7079 3.5065 0.6635 -1.3765 1.3467 2.7337 -0.809 3.7527 -2.8422 4.907 5.145 5.7225 -3.613 -3.456 -4.9978 -4.8409 -5.6116 0.7693 3.2074 -1.3876 3.376 5.3807 5.7724 6.8027 -5.5977 -5.3187 -6.6897 -1.8037 1.7285 0.9125 -2.5372 -0.2766 -0.2384 0.8578 0.9777 -1.4792 -0.2148 2.0333 2.0907 -1.3665 -1.3091 -0.0429 1.0857 -1.1862 0.0116 -0.8592 0.9352 -0.6973 1.0971 0.281 2.9109 3.023 -2.2379 -2.2774 2.0185 -2.0324 0.1118 -1.3327 1.8588 0.4072 1.5666 -1.6024 0.284 -0.8442 -0.0882 -0.0649 0.2736 0.3293 -0.4873 -0.0686 0.6552 0.6814 -0.4462 -0.3998 -0.02 0.3734 -0.3504 0.0358 0.8078 -0.8024 0.8534 -0.757 0.0711 0.9341 0.9837 -0.7337 -0.7097 0.6752 -0.6155 0.0755 1.4981 -1.366 0.1067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C1726E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.498 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336536223293376664 10411042 1 17767410085046343622 11045977 3 18335143115352027587 11471102 20 18272650143015142980 11578080 2 14492197187583307684 11595378 159 16226035653066500509 12011746 2 18272375265640929668 12236239 1 16702302351774100197 12403259 415 18409441492475623229 12596602 18 14996576113315920205 12838862 33 18200013115714947240 13140716 1 18129379470064005298 13402501 40 18408603652093937085 13533116 47 16773802459658686606 13583140 156 18334858333240170379 13675066 3 18337107960068974304 13862211 1 18272929393457595110 14341114 176 18333737926580395641 14386348 63 18408326587747848707 15081414 286 18202006542949138776 15099037 51 18343580750619703358 15196674 1 18343017843536963518 15788980 27 18411417323491806582 15961568 22 17241330312531443940 17349148 13 17275106136861561096 17844677 252 17967537882384373052 19489759 90 17530683199738558803 200 152 17775282755582468873 20645477 70 18202002093004135814 21033648 144 17631435916863248608 21033648 29 18339909476662592649 21033650 10 16734686139103781204 21267235 1 18271534113681839286 21279426 13 18195809570327802172 21682296 61 18058740078717661806 21709351 56 18341607153070384061 21792961 116 18336554829128385502 22122407 14 17560537161453269745 221357 26 18342449318753415597 2297311 6 17822015306982842269 23402539 116 13614239269911344105 23557571 272 17894915083798593565 23559900 14 18187082857943484361 23569943 247 16771849653693191838 3004659 81 18260549988262319402 335352 9 18272088314754957638 34797466 226 16732996322860155150 34934 24 18200865284386444872 350125 39 18412267246244419088 4340502 62 17385721392379024578 5104073 3 18339641144390972064 542803 24 15140680276131521437 59755656 215 18334011666516126423 602551 16 17240768431575823171 7495541 125 18187650227655805436 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.04 12.46 2.04 0.98 1.72 0.08 0 -0.52 0.43 -1 -0.04 0.91 0 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.5 Conformer RMSD 7 2010.07.01 0.6 Diverse Conformer ID List 6 2010.07.01 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 0.05 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.16 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 0.09 7 0.08 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 6 15 19 20 21 22 23 rings 6 3 5 7 9 10 13 rings 6 5 6 7 8 11 12 rings 6 6 8 14 16 17 18 rings 23 0 0 0 0 0 0 0 1 1