9177 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 7 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 2 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 7 8 4 6 7 5 6 8 9 15 10 16 23 11 12 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 34 35 0 1.246 -1.2461 2.5315 -2.5314 0 1.1672 -1.1672 3.7039 -3.7038 2.3394 -2.3393 3.5909 -3.5908 2.7144 -2.7145 4.976 -4.9759 3.9841 -3.9842 5.1156 -5.1156 0 2.2946 -2.2946 4.4773 -4.4773 1.8641 -1.8643 5.8754 -5.8753 4.0828 -4.0829 6.1041 -6.1042 2.2246 0.1593 0.1593 -0.4952 -0.4951 -0.5101 1.5605 1.5606 0.2987 0.2987 2.2992 2.2993 1.6887 1.6888 -1.9009 -1.9009 -0.2992 -0.2992 -2.4849 -2.485 -1.6835 -1.6835 -1.5962 3.3872 3.3873 2.32 2.3201 -2.578 -2.578 0.3139 0.3139 -3.5666 -3.5666 -2.1324 -2.1323 -0.0007 -0.0013 -0.0012 -0.0007 -0.0008 -0.0016 -0.0007 -0.0007 0.0007 0.0007 0.0001 0 0.0009 0.0009 -0.0013 -0.0014 0.0019 0.002 -0.0002 -0.0002 0.0018 0.0018 -0.0019 0.0005 0.0003 0.0018 0.0019 -0.0025 -0.0028 0.0032 0.0033 -0.0007 -0.0005 0.0028 0.0029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412827979746607575 10622 236 17270299235973311063 10693767 8 18055895835990850359 1100329 8 16825025136455904131 11405975 8 18341897363799896425 11806522 49 18408041810331586452 11963148 33 17975971282704389226 12107183 9 17979640026381885539 12403259 226 18410569591400777804 12633257 1 18271818873759742921 13140716 1 18342740671848744153 13167823 11 18410572885640180643 13533116 47 18342457097070420785 13544653 18 18335426811037599267 13583140 156 17845919823230855480 138480 1 14879751447802404389 14341114 176 18411986857603692833 14866123 147 17406558000560131856 15196674 1 18410573985151704485 15352361 1 18410573985183327023 15442244 35 18411139095542202056 15536298 74 18413106169389685416 15927050 60 17766558337502127740 17492 89 18410293631204143363 17844677 252 18411989052332137056 17857418 61 18410853265431768915 1813 80 17458062676910979172 19141452 34 18338239245759720237 19591789 44 18410572885640135175 200 152 18273213097031488065 20028762 73 18201433705222029430 20261772 1 17917708036972641654 20281475 54 18410578387498568084 20645477 70 18335136527119894282 21065198 57 18411698772762497609 21267235 1 18410582785539700486 21279426 13 18335976489979971733 21673915 165 18410855481829981570 21792934 111 18412820297015141689 221490 88 18408890667509751474 22393880 68 17968646147376563549 23522609 53 18122379892884508356 23559900 14 18411129247187590609 239999 70 18202009863016452412 2871803 45 18261105300777392963 3004659 81 18187361038754255366 312423 11 18337403698252429221 314194 84 18197499739070475979 335352 9 18410573947330468533 3421961 26 18412542150015703312 350125 39 18411421712932812068 4073 2 18114749338074286314 4214541 1 18410855425968948449 46194498 28 17314502837165702077 463206 1 18267866279508131895 465052 167 18271531973849441198 5104073 3 18342738507248349224 559249 180 18263358097113226667 633830 44 16805332071417096492 67856867 119 18335138739286962924 77779 3 18410575084663143876 9709674 26 18334861666071222235 9981440 41 17470169618773414264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.77 11.24 2.97 0.61 0 0.05 0 5.93 -0.01 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.654 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 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 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 6 -0.15 7 0.31 8 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 6 1 2 3 6 7 8 rings 6 2 4 7 9 11 13 rings 6 3 5 8 10 12 14 rings 6 4 9 15 17 19 21 rings 6 5 10 16 18 20 22 rings 22 0 0 0 0 0 0 0 1 1