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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 -2.0649 -5.1663 -6.9425 1.8479 -6.3668 2.6703 4.2221 5.0852 6.6877 0.1189 -2.2875 -1.8422 -3.7753 -1.2122 -2.9197 -0.3502 -4.7208 -4.3436 0.5987 -4.1905 0.1311 -1.236 -2.7731 1.989 -6.0881 1.4944 2.4219 3.0143 -1.3303 -2.5416 3.8584 -5.1433 4.4491 4.8572 -1.5732 -2.1476 5.4091 6.2209 6.7671 7.1724 -3.9084 -1.4428 -2.6946 0.797 -3.5944 -4.0944 -5.236 -0.5621 -5.8384 -5.4737 -4.1497 -7.868 2.801 -1.2832 -2.3214 7.523 8.2347 5.8963 7.6594 -0.266 2.0974 0.3219 3.572 -1.5001 -2.317 2.7209 -3.1437 2.0622 -1.6604 -1.0651 0.3976 -1.465 -2.0566 1.3458 0.7058 -0.2724 0.9899 -0.3568 -2.3551 2.0072 -2.0145 1.2097 -0.08 -0.5776 2.27 1.2337 -1.1565 -1.712 0.8468 1.5669 2.6848 -0.8211 0.4931 -1.0699 0.1459 -1.8354 0.7981 -1.5299 -0.2148 -2.0619 -3.0571 2.3669 -2.3997 -3.2718 -1.8329 -2.6718 2.8416 3.53 1.9831 3.0715 0.1599 3.6559 -1.5826 0.6137 -2.3059 0.0036 -3.6778 2.0507 -1.7851 -0.4379 -0.6119 0.1812 -1.8685 -0.6665 0.1496 -0.7038 0.1423 -0.6539 -0.6022 -0.5306 -0.5987 -0.2039 -0.016 -0.3314 -0.671 -0.391 -0.4476 0.578 -0.1254 1.278 1.452 -0.3623 -1.1338 -0.0247 -0.1452 -0.4823 2.4385 2.575 -0.0395 -1.7239 -0.3778 -0.164 3.6895 3.7541 -0.4941 -0.066 -0.3964 -0.1826 -1.512 -0.5822 -0.3376 -0.7927 0.6189 1.535 0.4879 -0.0533 -1.7222 -2.4977 -1.9742 -0.8938 0.3285 4.6003 4.7172 -0.4847 -0.1093 -0.7534 0.1776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00990C3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.0595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18113900455416324785 12107698 1 18273210915430662693 12166972 35 17917706933018333905 12236239 1 17989487407197273796 12788726 201 18117556224278844600 13402501 40 18408321090659221422 1361 2 18341890784031792502 13811026 1 18409444803942497990 14068700 675 17203603817728506033 14294032 229 15768398023202825675 14394314 77 18059862731265745408 15183329 4 18410290307189067502 15361156 5 17895203241812813260 17349148 13 17561093513661501528 17980427 23 17346332478629136896 18608769 82 18187088399301005715 20511986 3 18130775768643360718 20554085 129 16660634138579215195 20721686 56 18410015404155949786 21279426 13 18337669715836897556 23559900 14 18339635767250263081 25269216 80 15503243187856799594 3004659 81 18333448725785421894 3383291 50 18114183072643898875 3633792 109 18342172241959878965 4015057 19 18335703887678337201 404807 14 17481440282878025582 4073 2 18186803625509739274 45266715 3 17894907408317976595 460360 51 18267326333630909684 508706 21 17822296798611719761 6009941 240 17312828186683596040 6086070 43 17775008990373157544 77296 10 18342454876366782615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 765.38 16.22 3.06 2.14 12.73 0.75 2.89 -0.02 -6.33 0.95 -0.16 -3.47 -0.72 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1753.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.3 10 -0.87 11 -0.04 12 0.09 13 0.23 14 0.66 15 0.43 16 -0.03 17 -0.12 18 -0.06 19 0.1 2 -0.36 21 -0.15 22 -0.2 23 -0.2 24 0.09 25 0.71 26 0.08 27 0.09 28 0.4 29 -0.06 3 -0.65 30 -0.06 31 0.4 32 0.28 33 0.09 34 0.09 35 -0.09 36 -0.09 37 0.08 38 0.08 39 -0.15 4 -0.53 40 -0.15 44 0.4 48 0.15 5 -0.57 52 0.5 53 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.57 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 3 5 25 anion 6 16 19 21 24 26 27 rings 6 24 27 28 31 33 34 rings 6 33 34 37 38 39 40 rings 7 1 10 11 12 14 16 19 rings 7 1 11 12 13 15 17 18 rings 40 5 5 0 1 1 0 0 1 160