110635 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 46 47 48 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 29 29 13 15 24 29 28 29 8 9 15 11 18 34 13 17 23 10 13 30 11 16 31 12 32 33 12 14 18 19 17 20 21 35 36 22 25 38 24 37 26 39 27 40 41 42 43 28 27 44 28 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 8 5 13 10 30 2 1 9 5 11 16 31 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 46 47 48 -0.7505 -2.0223 -3.1891 -3.4332 -0.5469 2.3085 -2.0182 0.1512 -0.0017 1.1537 1.3768 1.9386 -0.9172 3.2662 -1.5591 -0.9118 -1.9573 3.4736 4.3172 -1.6084 -1.051 4.6844 -3.2253 -2.4347 5.5328 -1.8946 5.7116 -2.574 -3.8194 0.6867 0.0261 0.6253 1.8099 2.1678 -1.2114 -2.9388 -1.5208 4.1934 -0.5043 4.8252 -3.4096 -3.1333 -4.0624 6.3463 -2.0069 6.6644 -4.9065 -3.5516 3.2326 1.4582 -1.9061 -3.9194 1.3952 -0.9817 3.3792 2.2619 0.0674 1.5441 -0.1217 0.543 2.9669 0.065 1.9613 -1.0199 3.3523 -0.8911 0.3467 -0.855 -2.1908 -1.577 3.8354 -1.8841 -0.3333 -3.2178 -1.2793 -3.0337 -3.1983 3.0263 0.0661 1.0275 2.2843 -1.5953 4.0743 3.5988 0.0249 1.0819 -2.3117 -2.3145 4.875 3.7682 3.2115 -0.1193 -4.1251 -1.7953 -3.0585 -3.7981 2.1493 -2.6928 1.9257 0.6238 -0.8731 -1.2692 0.2087 0.1205 -1.2873 1.0528 -0.7593 0.3025 0.9595 0.4633 -1.6698 -0.8058 -1.2418 -0.5372 1.3588 0.3907 -1.5669 -0.6848 0.8778 0.7931 1.2221 -1.1369 0.2151 0.0498 1.8114 -0.4589 -2.385 1.8646 1.5259 -2.0601 -1.5879 -1.6576 1.0155 2.1488 -2.4988 -1.468 0.5933 1.9648 0.5517 1.9103 -1.7194 0.1271 1.7992 2.6888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001B02B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.0978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.263 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18334858273268442403 10119406 146 17910112418034261382 10764073 3 16410742559729302758 11421498 54 17684678766520829452 11578080 2 15336540693429456720 11991303 11 18044383733512298046 121448 382 18121761864401865285 12160290 23 18192968500731976390 12549972 3 17987498339803709866 12553582 1 18197221562512630558 12643181 29 17979075982431518510 12714826 92 18407755954446367470 12788726 201 18263378017556732278 13004483 165 18337959007643634371 13135754 10 18335998483837782482 13140716 1 18338515364843179895 14844126 61 18338498799387058298 14955137 171 17474690806127590724 15420108 30 17197141068832446604 15439362 3 9438035735692632594 15775530 1 17628380193782398422 17980427 23 16557916774391139323 1813 80 18192157211670205398 20642791 268 17343227625432801738 20739085 24 17837492217138368992 21049683 118 17836616683444017585 21344244 78 17982744266046821947 22121540 332 15479902660306399304 22182313 1 17774728572116196086 23845131 108 17906458732004085345 238918 7 18125743205249688691 24941158 1 16742866879276564035 3027735 51 17967525744907184330 3380486 145 17983277502951927623 3383291 50 17911220738054684734 35225 105 18189327983710386073 3759504 43 18195247707091108644 4058900 60 17547018429239560352 4073 2 18270110207786025850 4340502 62 17907310849263394577 4409770 3 18411132498530418823 44802255 64 17460871787876779638 469060 322 17458635488125161920 484985 159 18262233314130405658 5104073 3 18337939105783251570 59755656 520 18121778327174768060 7097593 13 17766568219467910867 7288768 16 18053945047925720376 9981440 41 17700383950616045806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 8.43 5.2 1.9 13.82 1.03 -0.15 -4.94 3.1 -8.86 1.2 -1.23 0.2 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.18 11 -0.33 12 -0.18 13 0.57 15 0.57 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.56 3 -0.36 34 0.27 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.03 7 -0.66 8 0.36 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 3 4 24 28 29 rings 5 6 11 12 14 18 rings 6 14 18 19 22 25 27 rings 6 16 20 21 24 26 28 rings 6 5 7 8 13 15 17 rings 6 5 8 9 10 11 12 rings 29 2 2 0 0 0 0 0 1 1