56300532 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 53 9 9 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 21 22 23 21 22 15 9 10 26 15 18 34 8 9 11 10 12 13 14 15 24 25 16 27 28 29 30 17 31 17 32 33 19 20 22 35 21 36 23 23 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 6.9175 4.0269 5.8983 -0.2234 -4.4041 1.1585 -2.5444 -3.3136 -3.2408 -4.4751 -1.2326 -3.1326 -2.9199 -5.4684 -0.0523 -4.118 -5.267 2.4545 3.5674 2.6189 3.8962 4.8448 5.0091 -1.2531 -1.0231 -5.1117 -2.2424 -1.9185 -3.6279 -2.9467 -6.3634 -3.9837 -6.0195 1.1246 3.4534 1.8078 1.1441 1.8926 -1.0046 0.2981 -1.1335 -0.9194 -0.9654 0.2143 -1.7746 0.0834 -1.269 1.3845 -3.1041 1.0683 -0.5274 2.3781 2.2202 -0.4552 -0.9609 0.508 0.9657 -0.5033 0.4602 -1.0091 -2.3446 -1.4966 1.5235 -3.1051 -3.4036 -3.863 0.9464 3.2828 3.0047 -1.6204 -1.7116 0.9468 -0.7176 -1.8677 1.4206 -0.7173 -0.9997 0.7395 0.2005 0.4045 -0.6673 -0.3598 0.8099 1.1683 -1.2219 -0.3986 0.1742 1.1391 0.3669 0.4114 1.0831 -0.584 -0.9076 0.7594 -0.2358 1.876 0.7558 -1.6236 1.7751 -1.6646 -2.0017 -0.4333 -0.9994 1.726 0.3588 1.4765 1.8608 -1.1473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035B13F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.687 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17839173358203256887 10595046 47 18338233890125198438 10906281 52 17894925040102458378 10912923 1 18261105292620150690 10937287 8 16910335243476895465 11056379 131 18200877399946654359 11089746 13 18409451418846508332 11315181 36 18336263526237651869 12107183 9 17906731406149786218 12236239 1 18334292067661342466 12390115 104 17631744751535658785 12596602 18 17603873299385567169 12616971 3 18040434386751009542 13073987 5 18187086199681475986 13167372 99 18187926136576641472 13675066 3 14779266423114837530 13690498 29 17772750704578684743 14251764 18 18186802495379101577 15064981 113 17987510416623856060 15081414 286 16877946057894770452 15183329 4 18412827967156831784 1577012 14 18335139778067336976 16992828 155 18116147779980700837 17818456 19 18127407848173235954 17844677 252 18130505348453573296 19433438 15 18408040723262047735 19489759 90 17846495928668721067 20511986 3 18334844018092774912 21033648 144 17604426426796099142 21033648 29 15913318074858821994 21033650 10 18057067781692641040 22061861 79 15769780134919827268 23081809 10 18261105288504570354 23557571 272 17561090210636608609 23559900 14 17774998020456419194 24771293 8 18116150147245788404 268830 7 17821723966170613204 300161 21 18335137605241055648 328310 630 17749962175505742668 34797466 226 17346322656123300480 397830 11 13335031563898225356 4169191 19 17460037499555113796 474 4 18114183008219005747 497634 4 17677049165627019327 5104073 3 17458626765632062440 542803 24 18335137592097801442 57724786 102 16950576505653689588 6327066 14 18266737983732283285 6328613 192 18335144215523291476 633830 44 18040720264085601266 9981440 41 18342741785015842307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.89 16.72 2.37 1.28 15.51 0.35 0.05 -6.81 1.76 -3.66 0.32 0.86 -0.01 -2.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 975.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.02.08 1 61 45 21 47 57 12 43 42 68 10 32 49 63 25 13 64 62 48 2 66 50 36 58 59 34 31 6 4 38 30 51 39 11 19 8 23 26 35 33 14 46 41 69 17 22 16 65 44 67 15 24 53 20 7 60 28 9 5 37 52 55 18 54 29 40 56 27 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.15 11 0.24 12 -0.15 13 0.18 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 0.19 23 0.08 26 0.27 27 0.15 3 -0.19 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 4 -0.57 5 0.03 6 -0.55 7 -0.18 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 7 8 9 10 rings 6 18 19 20 21 22 23 rings 6 8 10 12 14 16 17 rings 23 0 0 0 0 0 0 0 1 3