12000797 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 49 50 51 52 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 16 22 6 16 39 16 17 40 20 21 22 10 11 12 10 13 14 24 11 13 15 25 12 14 15 26 27 28 29 30 31 32 33 34 35 36 37 38 18 19 41 20 42 43 21 44 45 46 47 48 49 23 50 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 0.4817 -6.8506 1.0423 -1.1442 -4.6709 2.4595 4.6752 4.2027 4.588 3.1671 2.6964 3.0802 4.8879 5.2712 4.8008 0.1567 -2.2711 -2.8879 -3.3238 -3.6816 -4.1161 -6.0382 -6.5252 5.1664 4.359 5.0184 2.7354 3.0047 2.2168 2.2554 2.9172 2.6192 5.9608 4.481 5.1401 6.3508 5.8721 4.3312 0.6746 -1.3143 -1.8898 -2.114 -3.5672 -4.0247 -2.8545 -4.1465 -3.0165 -3.4754 -4.9111 -6.038 -6.3359 -7.6044 -0.7055 -0.1821 -0.1812 -0.636 0.2695 0.0005 0.5668 1.3248 -1.1192 0.3755 1.1306 -1.3044 1.6896 -0.7415 0.0127 -0.5242 -0.9818 0.269 -1.7771 1.1012 -0.8994 0.5337 1.7786 0.8313 2.1278 -2.0504 1.2961 -0.4066 0.9235 2.0684 -2.1249 -1.6231 1.849 2.6327 -1.5478 -0.6248 0.1426 -0.2508 -0.0557 -0.3954 -1.6213 0.893 -0.047 -2.2248 -2.6015 1.9422 1.5216 -0.5316 -1.4924 2.6631 1.7074 1.8815 1.5762 -0.9766 -0.6131 -0.0797 -0.3106 -0.3873 -1.473 0.8841 0.3997 -1.7084 0.639 0.1568 -0.4437 -0.9257 1.4192 0.4036 0.7559 1.3926 -0.0261 0.3845 -0.9951 -0.3852 0.3127 -2.416 1.613 0.7846 -2.123 -2.4618 1.6015 0.2755 -0.5549 1.0975 -0.2798 -0.8286 -1.6578 -0.7704 1.616 2.375 -1.5514 -1.0512 1.5617 1.8548 2.195 0.6905 -0.5757 0.9018 -0.3791 -1.8045 -1.4584 -0.106 1.3871 0.1623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B71E1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.3726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.256 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14418139534390884069 10354089 29 14851607686852255884 10447042 23 14908178638169855132 11089746 13 18412260627451337576 11796584 16 18413393150715423358 12166972 35 18413110576063496193 12236239 1 18259983769332344771 12516196 113 8646765595393278111 12596602 18 14129061409221124709 12616971 3 16515678974521308787 128620 24 14979959163756644458 13167372 99 18041277660746379693 13533116 47 18335980852960336842 13668630 136 15123515808531628821 13685833 64 13830127317790660375 1420 363 13686297985067598575 14251764 18 12324246078701849992 14528608 73 18272932743062262727 15142383 8 14056990625222079494 15183329 4 18131070407726670465 15348495 7 14346087450901842509 15788980 27 18060702805472301934 17844677 252 18340773757468568395 1813 80 11815902274894180618 18222031 100 13758076307162293194 19489759 90 17917994958152213643 200 152 13830131685588004739 20028762 73 10735882750864977524 20157964 124 17918272073742361208 20281389 69 17894908525679015877 20645477 70 15482682251623681708 21150785 3 16415481579937178028 21267235 1 11242240841399899880 212847 35 18187365432822258384 22061861 79 15913332377179071037 221357 26 17346599664413281529 23198884 109 18342457037452542631 23536379 177 18343298154820266451 23559900 14 17203034279701460915 2767999 5 18113052736320253157 2838139 119 18333725789614948293 29717793 49 17489874817088960414 300161 21 18260548952410180170 3004659 81 16988847159515572918 34797466 226 17489592306861938757 351380 3 11455889153016075229 4073 2 18188212103952182514 4325135 7 11743833677524222506 465052 167 9295290551589025960 5104073 3 16371290055521773776 5283173 99 17917430874501928769 542803 24 17748826319542603027 57724786 102 16733276736531577308 5924683 9 14418709129033389113 59682541 52 18271800173461840319 59755656 215 18338520742063665582 59755656 520 17530965783176080683 633830 44 17167864200958295706 8988823 20 14764340548910550858 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 16.9 1.55 1.36 18.26 0.17 0.04 4.22 3.21 0.26 -0.11 -1.02 0.03 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 7 4 3 10 5 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 16 0.69 17 0.3 2 -0.57 20 0.3 21 0.3 22 0.57 23 0.06 3 -0.73 39 0.37 4 -0.73 40 0.37 5 -0.66 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 17 18 19 20 21 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings 23 0 0 0 0 0 0 0 1 3