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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 15 13 43 2 1 14 13 18 17 46 2 1 15 2 16 12 47 2 1 16 15 19 21 48 1 1 23 3 27 22 59 2 1 27 4 23 32 63 1 1 19 16 54 22 28 23 2 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 -1.4541 -0.052 5.2846 4.66 -0.7913 -4.9294 -0.4366 4.8802 -5.2112 -0.2976 6.8929 -1.6316 -2.5211 -1.9609 -0.2808 0.975 -2.8771 -1.8199 2.0638 -2.9383 1.5666 2.9716 3.9725 -4.0135 -1.6992 -2.5784 3.942 3.0741 -1.5667 -3.9409 -2.6317 4.5573 -6.0807 3.8903 0.1988 5.6144 4.237 1.6867 2.4532 -7.0124 2.1489 -8.3448 -2.1944 -3.4892 -2.7431 -0.9664 -0.3964 0.686 -3.8736 -2.5165 -2.7699 -1.0669 -1.5022 2.0996 1.9466 2.4052 0.832 -0.7641 3.7014 -2.3663 -3.4804 -2.7475 2.8935 4.1169 2.5172 2.6919 -5.3488 -2.6065 5.6445 0.3569 -5.5193 -6.6829 4.4672 3.1757 4.428 4.8094 1.9721 -6.5741 1.5517 3.1943 2.0377 7.3074 7.4623 -8.967 -8.8372 -4.4879 -2.9778 -1.0022 0.5582 1.2057 2.6768 4.6053 -1.7787 0.3283 3.0567 -2.145 -3.2442 -2.3011 -1.7697 -2.6191 -2.998 -0.656 -2.8783 -1.9573 0.5991 -4.3714 -1.5183 -0.4409 0.9838 1.4326 -5.3306 0.8099 -2.0491 2.5244 2.2225 2.8851 2.0143 0.3991 3.0373 3.9711 -1.6504 1.4273 4.18 3.0881 -0.7697 5.6016 -0.6616 -3.4294 -2.775 -1.4467 -1.3436 -1.5271 -2.992 -1.0744 -0.3709 -3.4006 -3.6158 -2.4633 -1.5346 -4.4034 -4.6133 -5.1729 -2.5812 -0.0849 -6.2844 -4.9167 -5.5338 1.011 -2.2708 -2.9774 -1.3139 -0.4425 3.6843 2.0719 2.6746 0.351 1.3139 3.871 1.2795 2.4753 1.1844 2.112 -1.7641 6.2377 5.7288 5.9715 -2.658 -2.013 -1.5499 0.3038 0.0673 2.5303 0.0866 -2.0695 -1.9869 0.938 1.6676 2.2159 -0.388 -0.0896 1.1665 0.7274 -0.1076 -1.4472 1.158 0.3208 -2.0291 -2.4962 0.5308 -1.1757 0.6672 -0.3675 0.0422 -0.4621 -1.1893 0.2536 -0.8596 -1.7726 -0.1871 0.3672 0.531 -0.1849 0.7556 0.3777 0.831 1.242 -3.1068 0.7087 0.5317 0.7268 0.801 0.6749 1.6544 -0.3071 0.5434 -1.2751 1.1632 -0.7342 -2.2074 -3.027 -2.6517 -2.209 -3.4591 1.5345 1.6948 0.0041 0.5598 3.0608 1.0474 -0.2385 -0.2036 1.316 -1.1142 -2.0224 -1.923 -2.4871 -1.0326 1.2614 -0.2 -0.769 1.6967 0.7326 0.7673 -3.3309 -2.8573 -4.0066 0.5196 0.7688 0.1386 0.5076 1.8254 1.9373 0.3373 0.6656 0.6405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0390C41900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.5738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18267287919897478320 10815517 723 18047467825997175926 1100329 8 18410567375566184208 14020679 6 18339935929761612757 14279260 333 18267867186758990958 14394314 77 18196086651342687129 14725015 67 18337383842634671761 15264996 163 18192138305382651556 15320467 1 18411136930815310128 15927050 60 18196934603363582671 15968369 153 18201154451048280835 16112460 7 18341617031126348104 19319366 153 18333734598049449582 20764821 26 18409162242771552408 21133410 62 18187916253962135605 3383291 50 18411416194348678035 392239 28 18337116679031998435 463206 1 18411980252472135852 86090 222 18261960742678720657 9896288 288 17839461085976714480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 14.05 7.62 2.01 9.64 1.52 1.07 -1.09 -2.64 -2.04 -3.26 -1.4 -0.66 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 6 4 8 2 9 10 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 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 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 3 0 0 1 824