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2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 12 14 44 1 1 15 9 22 18 47 2 1 26 10 24 30 19 56 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 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 3.7134 -4.4657 7.2201 6.6211 1.7292 2.2837 2.0702 0.7797 -3.6722 -0.9892 0.6944 0.5233 1.3097 0.4207 -4.1876 2.5943 2.8451 -3.3822 1.7062 1.4949 -1.9937 -5.6005 -0.943 -0.3486 -1.6664 0.094 2.5864 4.0981 -5.8535 1.3356 3.5339 -4.6053 0.5795 1.6955 -7.0781 -6.5493 5.1233 -1.8348 -2.6283 0.6767 -7.9591 6.379 1.6495 0.0993 -0.5385 0.8174 -4.1708 -3.8694 -3.3078 2.6002 -0.1542 -1.4229 -0.8749 4.5715 3.8661 2.152 -2.7341 4.3663 3.0612 3.9458 0.2257 1.5722 -7.6593 -6.8109 2.0281 0.7762 2.4551 -6.5731 -7.5707 -6.2469 4.6664 5.4163 -1.9883 -2.8156 -1.4033 -3.4473 -2.1546 -3.051 1.0207 -0.3038 -8.2849 -8.8528 -7.4278 8.0297 2.3553 -4.082 -2.4273 1.1138 1.5305 5.2286 5.9852 -4.5029 -0.9513 -0.2316 1.1565 -4.1443 -3.3866 -2.1393 -3.3099 1.0457 -1.8956 -0.5123 1.6127 0.0472 -3.1882 1.9794 0.6765 -2.7485 3.1947 3.3119 1.866 -3.9606 0.1985 -0.6325 1.3729 -2.895 -1.2466 4.2284 -2.4766 -1.4365 1.7345 0.2531 -3.7102 4.4164 4.1916 -1.5072 1.0213 5.22 -5.0636 -3.1667 -4.042 1.7068 2.502 0.8878 -5.1128 -0.837 -2.4939 -1.8067 -0.2638 1.2245 2.0022 -0.3724 -3.0546 -3.8639 -2.5546 5.2227 4.1461 -1.0093 -2.4511 -3.1742 -2.0016 -1.6965 2.5562 1.3551 2.1349 0.7354 -0.7651 -4.6398 -3.2575 -3.9644 4.1069 5.2902 4.7309 3.2062 4.3939 -0.5096 -2.105 -1.9714 1.6231 5.9098 -1.9249 -0.2821 0.0041 2.1528 -3.6506 -1.5819 -0.3124 0.848 -0.1188 1.1357 -0.0931 1.2292 1.2791 -1.3154 0.2966 1.7124 1.5359 1.4511 1.0004 -2.1122 1.0333 0.6601 -1.5388 0.2886 0.5004 0.6717 -1.4751 1.8656 0.4978 0.6043 2.2613 -0.0108 -0.2519 -3.3968 0.7234 1.113 0.7152 -2.3053 0.3084 -1.7724 -0.5166 1.0677 -2.2971 -0.096 1.3983 2.0585 -0.5767 1.8654 2.2728 0.3023 0.4778 -0.5893 -2.0959 2.7413 2.1818 0.262 -0.4809 1.5679 2.4438 3.2169 0.0533 0.2065 1.549 1.0413 -4.1721 -3.7509 -3.2852 0.39 1.2121 2.0852 -0.157 0.4339 -1.7469 -2.482 -3.2794 -0.3477 -0.1488 1.2674 -2.107 -2.2185 -0.8298 -0.3107 -1.3543 0.222 -3.9764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B50D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10677394 325 17975402835266201980 11445158 3 18188201130257942133 11513181 2 17561075870237128463 14068700 686 18269549460006160888 14415361 349 18131623483608184359 15131766 46 15648759231704459604 15264996 154 18270686497359684615 15324884 4 17192038897226061866 15444296 7 18196086870596599584 15664445 248 18336845112038775293 15775530 1 17761208813373759488 15961568 22 18336547131623734066 19311894 1 16180735069464183343 19319366 153 18046628090680876469 20028762 73 18271524298721433384 2260408 40 18057068872877917073 25019877 29 18059571425809604204 4461854 278 18130513054148128891 46194498 28 17773599312701714263 6823239 73 17697878072974008963 9982175 49 18191015909905176640 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.78 13.91 8.47 2.62 14.01 6.43 2.18 -1.7 -6.24 -5.06 7.42 -3.11 0.23 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1768.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 467.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 143 16 152 102 76 87 147 154 37 118 158 61 58 65 92 110 27 105 146 153 84 163 123 47 103 145 26 124 23 83 121 144 6 128 31 68 33 67 25 111 45 134 133 34 7 162 149 50 96 36 114 1 85 141 113 101 150 116 159 156 51 155 43 81 53 90 94 130 63 2 125 15 131 127 107 60 86 64 93 70 10 56 77 12 151 75 66 132 120 24 74 122 91 88 129 14 148 28 160 8 46 104 161 11 29 119 97 95 72 21 55 108 17 135 79 82 136 22 140 19 157 137 89 52 57 139 35 112 142 73 78 41 48 98 138 42 40 126 38 30 9 13 100 32 164 62 4 109 115 39 117 54 49 99 20 5 71 44 69 59 80 106 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.62 11 0.44 12 0.18 13 -0.33 14 -0.28 15 0.44 16 -0.18 17 -0.18 18 0.06 19 -0.2 2 -0.57 20 -0.12 21 0.37 22 -0.28 23 0.14 24 -0.14 25 -0.12 26 0.17 27 0.62 28 0.18 29 -0.12 3 -0.65 30 -0.11 31 0.18 32 0.62 33 0.14 34 0.14 35 0.14 36 0.14 37 0.06 39 0.14 4 -0.57 40 0.06 42 0.66 43 0.66 5 -0.65 50 0.37 51 0.27 56 0.15 57 0.37 6 -0.57 7 -0.73 8 0.03 84 0.5 85 0.5 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 4 42 anion 3 5 6 43 anion 5 10 21 24 25 26 rings 5 7 11 14 20 27 rings 5 8 13 16 17 19 rings 5 9 15 22 29 32 rings 43 2 2 0 1 1 0 0 1 8