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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 -2.7742 0.0149 -2.3845 -3.3568 -4.0621 1.336 2.2414 -3.7967 -4.0411 -5.1433 -5.5487 -4.3722 -4.3906 -3.2521 -4.3552 -1.3669 -3.3067 -1.1381 6.3538 0.9241 0.1891 4.9391 2.2932 -1.8251 7.0106 7.2158 6.5579 4.6475 3.9078 3.3247 2.5849 -0.9842 -1.2968 0.37 0.887 0.0785 2.5191 -6.0587 -6.3413 -3.9568 -5.0841 -5.9811 -3.6373 -4.7859 -2.8305 -2.4621 -4.3773 -3.5637 -3.6479 -1.8763 0.5769 6.0453 7.0459 6.4474 6.1908 7.6205 6.8032 8.041 7.2561 8.2491 5.431 4.0773 3.1168 1.7968 -1.3738 -1.9539 0.4901 3.1945 3.0212 3.5775 2.7144 4.0017 4.5092 -1.2267 -3.3148 -3.0519 2.2077 -2.5078 -0.38 0.7826 0.1008 1.7327 1.0819 -1.3962 2.8382 -3.6399 2.3296 0.4885 1.9784 1.8315 0.8766 1.6024 -3.4791 -0.1639 1.7287 -0.5427 1.7892 0.3269 2.1521 0.6899 -3.4835 -3.3259 -3.3335 -3.1835 -3.1754 -3.1356 -0.8869 1.3505 -0.7219 0.6149 0.4225 1.2327 2.5795 1.4623 0.5588 -2.5737 -3.7724 -4.5328 2.325 1.3899 -1.4889 0.5275 -1.0493 -0.1506 -0.7775 2.2257 -0.4761 2.4696 1.4408 2.2329 -0.3889 2.867 0.2392 -3.5997 -3.3266 -3.0573 -3.9808 -2.2134 0.3978 0.6345 1.7248 -0.5431 -1.5069 -1.7536 0.4642 0.5279 0.4369 0.4477 -0.4601 1.6785 -0.7543 1.3393 -0.3262 -0.3692 -0.0802 -1.6289 0.4193 -0.616 -1.7717 0.1499 -0.3548 0.102 -0.8366 0.8103 1.5786 -0.8639 0.9115 -1.1162 0.6592 -1.0135 1.3959 -0.7952 0.4712 1.5892 -0.9484 0.7821 0.0456 2.2693 2.3388 -1.4014 -1.3656 -1.3244 2.2755 0.7899 1.3926 -1.1373 0.4554 -2.4199 -2.6814 1.3693 -1.6857 -1.1544 2.5343 1.7157 1.6962 -0.631 0.0044 1.0365 -1.4715 1.7082 -1.9089 1.2581 -2.0191 2.2623 2.5851 -1.1238 -1.263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308BC3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10815517 723 18340769252316945924 10864689 126 17618779606304324934 10939801 23 18196653995954603848 11136131 41 18198913681154672018 11513181 2 18115026423795394143 12156800 1 18197468824043385022 12422481 6 18413111662959045954 12522641 33 18126859416048799029 12788726 201 18123458398691474396 13111901 25 18199477731020355530 13122387 1 16322873331886657663 13642711 20 16660943105251873818 14068700 675 17898292693725747415 14279260 333 17775295928664041034 14394314 77 18334853936037860233 14647877 51 18192145108610744390 14725015 67 18051695443673883795 15001296 14 18127694816149458184 15264996 142 17988345019353886386 15297060 5 18187362121481894027 15326923 133 18043523031115511438 15968369 153 18189050911339125046 16112460 7 18117828018245808601 17627616 140 18270967958802243667 19311894 1 18267304218686709395 20721686 56 18412822508586201835 20764821 26 18125443269865313859 21133410 38 18042962263447983745 21133410 90 17387128672282622531 21796203 349 17840548610324575921 238918 7 18260540109210058006 338550 245 18342734118271553822 373842 8 18340773749222174906 4144715 1 18342449314728201530 4403749 210 18340781394274868236 463206 1 18267580209553964689 5085150 59 18409740568233081024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.83 14.23 6.43 1.56 19.03 2.44 -0.03 -4.24 -2.41 -5.27 0.25 0 0.05 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1554.509 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 410.4 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 90 147 2 97 161 121 150 66 82 6 32 64 20 103 53 98 120 148 137 134 9 39 115 4 73 35 104 77 163 58 118 155 78 93 159 156 129 65 55 71 145 126 56 5 114 94 144 43 3 75 165 47 133 100 131 15 37 74 99 140 124 143 154 40 68 149 86 7 160 44 48 42 158 60 24 138 101 59 22 152 119 139 51 151 141 142 25 123 135 50 49 127 41 54 62 30 109 36 10 132 70 157 28 108 106 45 91 76 96 63 162 102 164 130 107 125 12 80 117 136 69 18 79 57 112 23 61 85 110 122 116 72 38 128 153 111 113 31 89 92 8 11 83 14 46 88 81 19 105 26 84 146 13 33 52 27 34 95 16 17 21 87 29 67 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 1.5 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 0.14 2 -0.08 20 -0.01 21 -0.15 22 -0.14 23 0.05 24 -0.14 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.08 36 -0.15 37 0.56 4 -0.65 47 0.37 5 -0.57 50 0.15 51 0.15 6 -0.36 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 8 -0.85 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 19 25 26 27 hydrophobe 5 2 16 18 20 21 rings 5 6 7 34 35 37 rings 6 22 23 28 29 30 31 rings 6 24 32 33 34 35 36 rings 6 8 10 11 12 13 14 rings 37 0 0 0 0 0 0 0 1 2