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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -6.5298 -4.6543 1.0856 -2.5648 5.6485 5.5767 -2.5256 0.4715 1.6945 -1.5157 -0.3465 -0.3336 -1.7848 -1.1483 -2.5508 -3.3044 -4.7409 -3.2575 1.1483 1.9121 2.5768 2.95 3.3808 0.683 4.3804 2.7232 -0.6022 4.5385 3.7216 5.2436 -1.0155 -2.2552 -3.1342 -2.9223 6.5071 -4.0225 -5.0334 0.0814 0.6967 -0.7537 -1.8001 -2.307 -0.6541 -1.1175 -3.5675 -2.136 -2.8926 0.5084 -5.1544 -4.8394 -5.3883 -3.4777 -2.2944 -4.0057 3.3494 1.0572 0.544 2.0969 5.3079 3.8638 -0.4823 -2.0283 6.0003 7.4397 6.7392 -4.064 -4.3104 -2.5279 2.1505 -0.9165 -0.9603 0.878 4.1298 2.6844 -0.5349 -0.3216 3.815 4.8932 3.3822 4.4824 3.0216 3.7904 3.4758 4.936 1.9111 0.7759 -1.3474 0.8189 -0.518 -0.9999 -1.1038 -2.7389 -1.2867 -2.4944 -3.2974 -0.2858 -2.4999 -2.2134 -3.0836 -4.4089 -0.2575 -4.9757 -4.0621 4.2435 5.1177 5.8204 2.5317 4.2059 3.6557 5.3549 2.7945 2.1058 2.899 2.4118 4.2389 2.4949 3.4407 5.902 5.0024 4.7834 1.7194 -1.8993 -0.2549 -3.3761 -2.9801 -4.3752 -3.4389 -4.9634 0.6315 0.0169 -0.9229 -6.003 -1.9788 -0.5221 3.01 0.9853 -2.6215 -1.2379 -0.7077 0.8618 1.596 1.6756 1.2395 0.1534 1.533 -1.0772 0.2562 -1.8985 -1.493 -2.9056 1.8027 1.2662 0.9201 0.3639 0.1353 2.5227 -0.6665 0.9433 1.8146 -0.6532 0.1402 -1.5015 1.2377 0.7302 0.0367 -0.2735 -3.5262 -0.9793 -1.1816 2.1541 -0.1487 0.5653 2.2244 2.0379 -1.603 -1.7371 0.5903 -0.1843 -2.3917 -0.1162 -0.8236 -1.0172 -2.3774 -2.4368 -3.4219 -3.6925 -0.0827 3.0241 3.3116 1.5576 -1.2489 0.1381 1.2044 -0.0158 -3.9131 -3.0242 -4.3619 -1.3188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D66B20000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 197 11022458353247182028 11093857 51 17472677149476421129 11170278 133 17971173860717711365 12422481 6 8429728631426415328 13690498 29 18340787982469539078 14114206 34 18114189673749955539 14114211 80 18053953844720538505 15264996 19 18334294224309951773 15264996 74 18261408723760018124 15484559 13 17328003881776494795 15664445 248 17903901598475428451 15705408 1 17907012134034341871 15775530 1 18272080587766551104 15803439 3 17832152623432870716 16988056 13 17978787140461138503 16991981 162 18337677399454365991 18603816 31 14761265017472120838 20775438 99 17767076009377675261 21344244 181 17910955734239500323 21716022 299 17411641472364999475 21857420 4 17973138893774720909 21860390 5 17543333308770694713 23559900 14 17838331135894905163 24893989 43 17049576524451077005 3388396 114 17684120206557079748 4017518 198 16900743018200679802 4066623 53 18191012611433460652 4173938 77 18051413174054682447 4353968 344 18339377322979957734 437795 70 18410571825526777847 46194498 28 17761760064047366595 563151 97 17896909628784493998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.76 12.44 9.08 2.83 3.94 7.34 -1.14 -14.14 -13.63 -15.59 -3.87 2.24 1.31 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1547.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 12 140 32 69 111 92 152 57 142 77 30 125 161 44 101 22 72 8 116 120 66 100 151 17 21 156 118 64 164 105 94 137 75 48 119 126 159 162 133 114 83 16 158 74 49 23 96 80 163 45 149 102 15 51 10 155 123 88 67 59 63 76 90 46 113 28 70 136 36 58 42 1 14 157 73 145 20 40 143 110 87 65 128 131 85 2 121 124 127 150 154 112 115 37 148 24 84 41 109 117 18 55 122 31 138 50 160 38 139 135 11 26 104 129 146 98 134 86 13 25 108 153 47 147 93 82 9 19 81 130 89 43 99 106 91 62 95 54 39 78 29 52 53 132 35 7 68 141 144 34 103 5 6 27 61 56 107 60 33 79 71 4 3 97 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 0.09 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.57 30 0.63 31 -0.15 32 0.14 33 0.04 34 -0.15 35 0.28 36 -0.15 37 0.16 4 -0.02 48 0.37 5 -0.43 55 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 7 -0.81 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 33 34 36 37 rings 5 4 10 27 31 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings 37 0 0 0 0 0 0 0 1 2