46920274 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 14 14 15 15 17 17 18 19 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 13 25 19 26 18 27 23 28 16 8 11 31 15 16 32 10 10 13 14 12 12 16 29 17 20 30 19 21 18 33 20 22 34 24 35 23 36 24 37 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 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 2.9505 -2.9372 7.1288 -7.4655 -2.0257 0.8079 -2.0265 2.1287 3.4544 2.1861 0.0356 0.9121 3.8 4.3436 -3.4076 -1.3908 5.0349 5.9243 -3.8352 5.5786 -4.3437 -5.1988 -6.1348 -5.7072 3.0653 -2.4996 7.9892 -8.3672 0.6809 4.0909 0.5027 -1.4273 5.3057 6.2207 -4.0945 -5.5337 -6.3809 4.0463 2.295 2.911 -2.0315 -3.3403 -1.7591 8.9016 8.2876 7.5465 -8.276 -8.2562 -9.3821 0.9813 2.3323 1.4622 0.8745 -2.6205 -2.6685 -0.3086 -2.4228 -0.4358 -1.1058 -1.5593 -0.5154 0.5858 -0.8195 0.0044 -1.5552 1.2235 0.8396 1.3187 -0.1821 -1.0174 1.611 0.5891 -0.7252 0.3138 2.998 1.0202 -0.2181 0.5263 -1.6111 -3.6214 0.5004 2.0205 -0.5291 -2.0584 2.6348 -1.5656 0.5066 0.7079 -0.7638 2.2929 3.5017 3.7504 1.6231 -0.0246 1.1993 -0.946 -0.6814 0.1899 -1.7467 0.5443 0.4836 0.2853 -0.2359 -0.2287 0.1659 -0.1919 0.1289 0.0237 -0.0451 0.1241 -0.7559 1.1329 0.1982 -0.0406 -0.6367 0.3671 0.3871 1.2519 0.0385 0.4168 0.2574 0.0683 -3.0013 -0.6384 1.5328 0.1146 0.2967 1.8349 -0.384 0.3069 -1.3248 2.0542 -0.1064 0.5644 -0.0607 -3.4471 -3.6698 -2.8889 -1.3327 -1.1259 -0.3536 1.478 1.3952 2.5185 0.928 -0.8717 0.1635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBF25200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.2555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334574646291732722 10162869 55 17822286933826643431 10670039 82 18263946361683025636 10674148 151 9583522014077131582 10693767 8 12030973317410889860 10939801 23 18261113041232308716 11724838 91 18259984894434584071 12596602 18 17312825995823013929 12633257 1 16370727075899018474 12760667 363 7925912573830958507 12838862 33 18339346527273504581 13402501 40 18201716279852285864 13533116 47 16660923266771280531 13540713 5 13469317010690214446 13685833 64 8142084264701328075 13914758 101 15864345814747997005 14394314 77 18270970038189492145 15131766 46 15721670050100563326 15348495 7 15213312962222302289 15419008 145 18115292394704985408 15840311 113 18114464544095612668 15961568 22 18409170986950849357 18608769 82 18343018939265502627 19611394 137 18042980954850777187 20554085 129 17703497857993799186 21150785 3 15626223528762684131 21521239 73 11887687195466948036 22149856 69 18268171794344583755 24771293 8 18343304752354542689 25269216 80 16271347717549040701 3472631 163 18202003278557352252 34797466 226 17489875933896716285 38570 142 16880227583235283398 4098825 35 15697453125877748785 44249763 50 17345737703020825282 465052 167 10665232536020660234 5104073 3 18191595155671050779 513532 50 18129393631040776838 5385378 56 18335415743334834266 58260988 587 12396883142103297790 59682541 35 18409168840178922955 6371009 1 18335139803943155797 653340 110 18192713337079316780 9981440 41 18334020496969472451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.94 21.28 2.43 1.32 6.6 0.04 -0.96 -8.72 6.74 1.05 -0.19 -2.61 -0.36 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.017 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 30 26 40 33 3 37 14 39 15 23 28 10 22 9 13 2 8 21 29 18 12 38 24 41 34 27 35 7 20 36 43 5 31 11 42 32 6 16 44 25 17 19 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.23 11 -0.24 12 -0.15 13 0.08 14 -0.15 15 0.12 16 0.71 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 15 19 21 22 23 24 rings 6 9 13 14 17 18 20 rings 28 0 0 0 0 0 0 0 1 7