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51 52 53 54 55 56 57 58 59 60 61 62 63 9.8999 -2.3498 1.096 -5.8114 -4.7945 -3.0259 -0.7765 2.494 3.5965 2.6625 3.9604 -3.8956 -4.0173 -5.3337 -5.0887 -5.9071 -2.3157 -1.5121 -2.4235 -1.4447 0.5049 -2.3135 1.1421 -3.7007 -1.7202 -4.4551 -3.8745 -2.5073 -6.0193 4.4895 5.8834 6.7529 6.3707 8.1097 7.7275 8.597 -3.5106 -3.0743 -4.3665 -5.8894 -5.4178 -4.6269 -5.7139 -6.9743 -5.7969 -2.9498 -0.8158 -3.3291 -2.7816 -1.8932 -0.6701 -1.975 1.3288 0.5231 -4.1873 -0.645 -2.0542 -6.6568 -6.5365 6.4029 5.7225 8.7872 8.1078 -0.4825 0.4222 -1.3017 -2.4058 -3.8279 2.5056 -0.0288 0.7628 0.6049 0.6765 0.4464 2.8244 4.3288 2.4052 4.7819 3.5377 1.3144 1.2078 1.2746 -1.1897 -0.2185 -1.9117 1.0239 -1.754 -2.7413 -2.4377 -3.2497 -3.4227 -3.2893 0.4095 0.1797 -0.0163 0.1518 -0.2401 -0.072 -0.268 2.3308 4.8659 4.5293 2.3449 1.4362 5.1884 5.5713 3.6832 3.3071 3.1811 2.0513 0.6716 2.3026 1.0282 -1.9001 -0.9819 1.7789 1.4332 -1.1379 -2.8834 -4.066 -4.1207 -2.7354 -0.0002 0.3003 -0.3927 -0.0939 -0.356 0.6622 -0.8554 -0.0483 1.6104 -0.1048 -1.4363 0.3481 -0.3978 1.6749 1.8315 1.0005 1.2126 0.7236 0.2222 -0.1237 -0.1827 -1.472 -2.6877 -2.0351 -0.8736 -1.0398 -0.2692 -1.0873 -0.0718 -0.1561 0.7913 0.8596 1.0726 0.5757 0.3357 1.4088 -0.9709 1.1752 -1.2046 -0.1316 1.8992 1.0695 2.2331 1.6675 0.2211 -0.6849 0.6519 0.0711 -1.1898 -0.8591 -1.5026 -2.6031 -2.8257 -3.6147 -2.3566 -2.9663 -1.0386 0.534 -1.8325 -0.0384 1.6052 0.7505 1.8644 2.438 -1.8309 2.0101 -2.2216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0184468700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11103572 155 18336547097929309594 11377469 6 17896593067096231927 12082328 90 18411418419795150638 12522641 33 18265610971856302137 12788726 201 18191883425259532301 13008946 335 18126298441553311617 13540713 4 17916039983254426039 13673619 4 18336543940885077990 14040221 275 18194989386435786675 14068700 675 18189901001267790483 14150022 121 18409451405660666223 14856354 85 18409446973122795356 15064986 266 18341893017725775556 15183329 4 17676201395534269450 15338160 23 18411418393276331759 15439362 3 17909833137257915201 15444296 121 18410577266517963536 16114785 44 17988922254685545495 19611394 137 18271526485345603681 21033648 29 18122924035946176413 21639891 77 18202004360889670281 21756936 100 18130217169101933629 21814621 53 18202274798311418418 23522609 53 17750538255374920972 244849 19 17702685262416860647 25269216 80 18262537973957525126 3418910 222 18190179182432788772 3552219 110 17968949724313235885 4058900 60 17910398286424957729 4073 2 18342735213910207048 4938544 92 18411420587804368025 497634 4 17968370238682717870 5028188 123 18335712629196924628 54728670 133 15912503307242040786 563151 40 18260271806781811434 58260988 114 18040435520807174107 59755656 520 18338230458119495677 6009941 240 18273215258202027704 6086070 43 16199850805558082210 6691757 9 18410578345403768993 7288768 16 18269270158826097333 9896288 288 18410858759270311043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 22.53 5.15 1.73 61.46 1.45 -0.49 1.4 4.6 -18.24 2.11 -0.16 -0.07 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1476.565 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 142 106 41 96 58 67 98 99 57 84 18 132 53 145 52 92 30 56 8 89 139 47 14 16 33 76 55 49 74 141 137 102 100 128 29 19 13 108 122 27 4 115 48 109 136 17 50 43 111 26 125 32 90 123 88 104 31 121 70 38 118 73 112 97 120 113 12 91 59 117 138 127 21 42 83 63 82 94 80 40 24 124 135 22 134 131 64 81 116 7 25 36 72 39 37 44 119 133 77 23 20 10 51 60 6 86 95 101 11 130 54 78 5 110 126 61 15 46 3 79 103 68 28 93 85 105 9 144 35 62 69 129 143 34 1 45 107 65 114 87 140 66 75 71 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 17 0.57 18 0.36 2 -0.57 20 0.44 21 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 46 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 30 cation 5 12 13 14 15 16 rings 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 1 0 0 0 0 0 1 2