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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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -6.4606 4.417 4.9674 0.9432 6.3665 -6.0367 4.1077 0.2031 -0.9399 4.8895 -1.7786 -1.2269 0.4665 -3.0584 -0.7798 4.1613 -4.1433 2.7805 -5.0274 2.5487 1.6947 1.1636 -3.2875 4.3278 3.6447 -2.1934 5.2528 -7.466 -5.8076 -7.5548 -4.5723 5.7213 -2.4446 -4.7892 -3.7255 4.3568 4.6511 4.6282 -1.6492 -1.308 -4.7402 -3.7173 -4.4006 -5.4374 1.8901 4.1294 3.612 3.6179 3.5364 -8.3096 -7.8606 -6.848 -5.2447 -6.6318 -5.1447 -8.4252 -7.0065 -7.9113 -5.4256 6.4796 5.7627 6.004 -1.6301 -3.8824 3.8956 5.639 -6.6527 5.3799 3.6516 4.9224 5.81 -2.3906 0.8443 -2.5633 -3.6677 -0.8168 3.8487 0.3952 -1.5599 1.7085 4.5009 -0.3698 -1.7036 -0.302 0.1266 0.4504 -0.5271 -0.7454 -0.9041 -1.3317 -2.137 0.0542 -2.543 1.4409 -0.7317 -3.1412 2.2011 -1.2963 -2.9421 -3.9001 -1.398 2.0046 -0.3494 3.5001 3.3081 4.0553 1.168 2.6426 3.0714 -2.5243 -1.9091 -0.1845 -1.5661 -1.9396 -0.5342 1.0336 -1.7723 -0.1011 -3.8404 -3.7219 -3.564 -2.0772 -3.5252 -3.6062 -4.5469 -4.4808 -1.9862 -1.108 -0.4884 1.4548 -1.0559 -0.368 0.6596 4.1084 5.0738 3.2006 2.8403 3.1909 2.5148 2.849 4.7615 4.7133 -0.3093 0.634 -0.1693 -0.8749 0.0067 0.4621 -1.6075 -0.2784 0.6993 -2.4293 -0.239 -0.6212 0.2384 -0.3134 0.266 0.9465 -0.8545 0.4851 0.2606 -0.0007 0.6231 -0.432 0.1266 2.4542 -0.1116 0.6286 0.2115 1.1761 -1.2132 -1.4669 0.0757 2.9101 1.0583 0.5139 1.0048 -0.6926 -0.8519 -2.316 -0.0338 -1.6928 -1.5851 -1.4459 0.9258 0.8897 1.045 2.7386 2.9969 0.7307 -1.0335 0.8621 1.7176 1.8653 -2.1039 -1.5282 -0.5649 -1.7722 -2.368 -0.9746 -0.3105 2.5601 4.0051 2.5948 1.4476 1.3496 -0.2863 -0.4195 0.0963 -2.887 -2.7602 -3.414 -2.0467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E68F700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.212 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18198340663154187167 11828042 200 17833559268615712223 11963148 33 18340474668911598815 12403259 118 18408879607932054200 12788726 201 18268434701122612143 13560911 23 18113333098647311648 13617811 41 18194115446327579765 13782708 43 17489863873808098567 13947935 32 18408328804262956897 14118638 360 18334298716297467324 14294032 229 18202281433065673434 14856354 85 18271807977892638663 15001296 14 18335986389500657428 15064981 194 18269289967205132569 15082195 135 18408886226308040828 15400415 2 17766277575427282545 15685185 35 17394179054563335340 15775530 1 17271748096040154887 15927050 60 17262433415312051509 16087824 20 18270957927314990645 18608769 82 18273208716255036842 18681886 176 18411697682773961624 21033648 29 17986932108716638714 21049683 271 18047757281017549093 21796203 349 17906198453324250035 22149856 69 18272661155749712195 23522609 53 18127157310226052321 23559900 14 18055912100144931922 23576562 1 18266195967258981142 249057 25 18187641409987778464 2747138 104 18341048605511916331 4073 2 18268147565516701395 4144715 1 17984146954688524875 5104073 3 18200021825043974131 550186 72 18413108394668418105 6086070 43 17459730559236613548 6700243 42 17630916921689518781 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 750.08 18.93 5.54 1.71 10.12 4.18 -0.16 -5.44 0.83 4.47 0.99 -2.8 0.76 -4.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1622.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 22 20 23 29 35 34 30 31 27 16 33 26 12 14 24 32 25 19 17 10 21 18 15 11 8 13 28 3 6 4 5 1 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 0.32 10 -0.99 11 -0.14 12 0.44 13 0.08 14 -0.14 15 0.34 16 0.48 17 0.14 18 -0.14 19 -0.08 2 -0.43 20 -0.12 21 -0.15 22 0.62 25 0.42 26 0.31 27 0.66 28 -0.08 29 -0.08 3 -0.43 30 -0.08 31 -0.15 33 -0.15 34 0.08 35 -0.15 36 0.66 37 0.06 38 0.27 4 -0.57 45 0.15 5 -0.57 59 0.15 6 -0.53 63 0.15 64 0.15 67 0.45 7 -0.57 70 0.36 71 0.36 8 -0.47 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 cation 1 10 donor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 5 8 11 12 13 15 rings 6 23 26 31 33 34 35 rings 6 3 16 18 20 25 27 rings 6 8 13 18 20 21 22 rings 6 9 11 14 15 23 26 rings 38 1 0 1 0 0 0 0 1 3