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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.5893 -3.1497 2.5006 2.3104 -1.9562 -0.9958 -6.5984 0.5535 1.9414 0.9979 -0.5954 0.2652 -0.9939 -2.1661 1.0697 3.4921 4.6767 0.2493 5.9796 4.6386 -2.3352 -2.437 6.1694 2.3985 -2.1339 0.7005 -3.8276 2.8605 2.0234 -4.3856 -4.6534 -5.7639 -6.0199 1.5951 2.5511 1.9473 0.5346 1 -0.4682 -0.5244 -3.0562 4.8812 5.8401 6.7549 4.2994 4.0986 -1.832 -2.0242 6.7309 6.5879 -3.0719 -1.5179 3.0723 -2.0856 -3.0652 -2.0981 0.0132 3.8875 -3.3196 -3.7729 -4.2541 -6.2486 -6.707 2.1391 0.7468 1.2773 -2.5504 1.4571 5.3838 -1.8523 -1.3523 2.2655 -1.5602 -1.073 -1.4614 -1.6644 -1.834 0.458 0.9073 0.0839 1.562 -2.2622 -2.3309 2.6921 -2.9843 -3.4275 -1.6764 0.2528 -3.5328 1.7436 3.151 3.987 -1.6354 3.0337 4.1374 -0.7785 -2.4546 -0.7787 -2.3798 6.4737 -0.6525 -2.305 -2.6115 -0.9815 -1.7368 -2.9124 0.4426 -1.3376 -3.7683 -2.2948 -3.1126 -4.336 -1.0246 -2.7003 -2.8617 -4.5395 -0.5578 0.2832 0.9008 3.9187 2.6032 3.6139 4.8132 3.1668 1.5527 -0.1242 -3.139 -0.1283 -2.9988 7.3862 6.3982 6.5857 2.1171 -2.7938 0.8559 0.3544 -0.799 -0.543 1.1313 -0.4251 -0.9901 0.9374 -1.1361 -0.3772 -0.6916 -1.1142 -0.0057 0.9191 -0.0612 -0.1264 0.4452 -1.1459 0.5753 -2.6137 -0.9845 0.4289 -0.6702 0.1558 0.7698 0.7148 0.5778 1.7122 0.0081 1.8531 0.2251 0.6966 -1.4007 -1.6875 1.2294 1.792 -2.2229 -0.9426 -0.586 -0.4905 1.1986 0.7895 -2.136 -0.8547 1.3005 0.8237 -1.6446 -1.0571 -2.9888 -3.2094 0.546 0.1067 -0.5242 -1.659 0.0296 1.0463 -3.7464 2.3228 -0.7327 2.5737 -0.3424 0.9621 1.3855 -0.3457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.9058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17749107742853593523 10411042 1 18411704244888514278 1100329 8 18194396684732728061 11227688 84 18124864673394474719 11297750 10 18187359926906423949 11488393 25 18338508754878065924 12107183 9 18270133310013808147 12293681 160 17470979529240484077 12422481 6 17988641861333574379 12788726 201 18043818589211195786 12988421 55 17620453041100149992 13140716 1 18267019458144179536 13540713 4 18115005490451197685 13673619 4 18040725744601072871 13785724 45 18342468019072287482 14114211 80 17472146544927370628 14363568 33 18339360872490348104 14444916 359 17977668937869881076 14739800 52 17416968524712844403 14790565 3 17617099543852813181 14849402 71 18268159810351872170 14955137 171 18341054021175220486 15064981 194 17904783089569047292 15081414 286 18340759429958796464 15420108 30 17912927476505886359 15444296 121 18124885560099457265 15775530 1 18042382734351237237 15927050 60 17837216239868016710 17980427 26 17983013650363247916 20028762 73 16969993047540064286 20101258 96 18339359643549231902 20642791 268 18130801044431420067 21639891 77 18190459363705496980 22182313 1 17678154157701208519 22311459 1 18266743674336798064 22440779 20 17459486472003526861 244849 19 17968639623775103991 3411729 13 18126575745583150235 3418910 222 18337961083315306404 3552219 110 17825420451365108782 437815 12 18409170974535568903 469060 322 18196953075364081562 5171179 24 18335977636583187049 5912855 24 17902233313071799010 6058803 2 17986680479325651567 6086070 43 18337103480887641383 86090 222 17313669368486626739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 11.95 7.31 1.71 4.86 13.35 0.6 -17.96 -3.42 -9.56 -1.6 1.45 -0.33 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.167 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 15 14 8 16 11 3 9 6 18 7 12 17 10 20 2 13 19 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.68 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.16 33 0.16 34 0.28 4 -0.51 5 -0.81 53 0.15 57 0.15 58 0.15 59 0.4 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 17 19 20 23 rings 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 5 8 11 12 13 14 rings 6 7 27 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 1