9883029 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 6 31 22 8 9 12 11 12 22 23 37 7 8 10 9 24 25 11 26 27 13 14 28 29 15 30 17 32 16 18 17 19 33 21 34 20 35 21 22 36 38 39 40 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 1 7 8 10 3 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 -3.4293 5.6197 -4.454 -4.6026 5.821 -2.8222 -3.2331 -3.5344 -4.5257 -1.3181 -3.6376 -5.0746 -0.5494 -0.7067 0.8435 1.4653 0.676 1.633 2.8581 3.627 3.0155 5.0685 7.2598 -3.4 -2.4768 -4.5456 -5.4278 -3.0869 -5.8471 -1.0269 -4.3525 -1.2731 1.1329 1.1752 3.3408 3.5712 5.3759 7.7019 7.5653 7.5796 -2.1071 -0.5985 0.8315 1.7347 0.9705 -0.8613 -0.4706 0.1731 0.3688 -0.896 0.7387 1.7589 0.2289 -2.0491 0.2137 -0.959 -2.0819 1.3365 -0.9744 0.1502 1.3035 0.1174 1.0714 -1.3484 0.1484 1.2257 -0.241 0.5029 2.4175 1.1361 -2.1019 -2.9425 -2.9938 2.251 -1.876 2.2113 1.4941 0.2009 1.0934 1.9864 -0.0165 1.1263 -0.3266 1.6567 -0.5392 -0.36 -1.8235 0.4305 -1.6947 -0.1617 1.6718 0.4214 -0.462 0.3214 -0.2831 0.2077 0.5053 -0.5804 0.3869 0.0861 -0.3966 0.2762 -0.4461 -2.4579 -2.3204 -2.3721 -1.796 2.5702 0.0503 -0.8278 -0.3225 0.5667 0.8842 -0.9522 0.7608 -0.6129 -1.2854 -0.9373 0.6032 -0.9497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096CD9500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.947 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968101914927632657 10906281 52 18336278907327857294 11089746 13 17988918986041125312 11315181 36 18342454889061793164 11640471 11 18058453119446878923 12091667 2 17561084735027832620 12236239 1 18273210872433594503 12507557 5 18333731338395858609 13583140 156 15984812770419703830 13631057 29 18264765640107828499 14251764 18 18260830422843964682 14251764 38 17417520431884043209 14573314 32 17132121225633552748 14739800 52 17559654192943408394 14790565 3 18261117421818934100 15064981 113 16557056736801654461 15081414 286 18261115141217400932 15183329 4 18409165503005177150 15196674 1 18260543459432092062 15209294 21 18342175548667874521 15716309 27 8070029969572661044 15788980 27 16877939434374925150 15880784 105 11963399543551567494 1601671 61 18407759240359826484 17093844 174 18409163350841492040 18222031 100 10159692461320562966 19489759 90 17060618905967727780 19784866 240 8502359037168494017 20505436 4 18059577932822460919 21033648 29 17386270065122922508 21033650 10 17202786837565769872 21130935 74 18410568518829845474 21315759 148 14996284695664077368 21756936 100 18130796650827121067 23081809 10 18342731923743959150 23198884 109 17632578253393181276 23402539 116 18131068242678044396 23557571 272 16056874750035718843 23559900 14 18270958068225640968 293599 30 18334858325066499294 34797466 226 16056591114563779832 350125 39 18262241152598525939 397830 11 14201973396908258756 4098825 35 13973697074942355065 4169191 19 18191582172170401276 474 4 18409730643012111211 5104073 3 18187359987083185768 542803 24 18273213106096104788 6328613 192 18337677529079351300 633830 44 18413394228192513190 636775 72 18272366534184531336 7226269 152 18201442467218524512 7495541 125 13767937835895074766 7970288 3 10665529443058290241 9981440 41 17191765586343962256 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 14.21 1.87 1.26 15.94 0.51 0.05 -6.96 -0.34 -0.87 -0.3 -1.73 -0.26 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 10 20 5 12 26 24 8 29 14 11 19 25 22 3 6 21 13 27 17 9 23 4 16 15 18 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 -0.14 11 0.08 12 0.04 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.54 23 0.3 28 0.15 29 0.15 3 0.05 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.73 6 0.6 8 -0.33 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 donor 3 3 4 12 cation 5 3 4 8 11 12 rings 5 3 6 7 8 9 rings 6 10 13 14 15 16 17 rings 6 15 16 18 19 20 21 rings 23 1 0 1 0 0 0 0 1 2