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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 -6.0173 -4.6596 -2.6661 5.6952 -0.3724 4.837 3.2414 -0.4563 5.9605 7.0091 6.7643 5.245 6.4755 3.5219 2.5676 1.24 -2.4802 0.9119 1.9402 -1.0124 0.2231 -3.5009 -2.8483 -2.5287 -1.1856 -0.4212 -0.1086 -3.6188 -4.3114 -1.3969 -0.0922 -1.0842 -5.2395 -4.5466 -1.7284 -5.3571 5.6761 6.8086 8.0376 7.1605 7.2321 4.969 4.8136 6.4176 7.5116 2.8047 6.0432 1.7539 -2.2276 -3.8955 -2.697 -1.6842 -2.5193 -3.4435 -1.9117 -0.4795 -1.6744 0.3932 -2.987 -4.2644 -1.9106 -0.687 -0.3057 0.9602 -1.3405 -6.079 0.1049 -1.2325 -4.4949 2.3575 2.5181 -0.2757 1.4268 1.2771 0.6398 -0.2633 -1.622 -1.6762 1.2219 0.1094 -0.894 -0.5214 2.6431 0.8243 1.7507 2.1407 -1.5537 1.4977 3.4907 3.6262 0.8104 -1.9905 -2.1105 0.6362 1.3185 -2.9844 -1.4173 -3.1044 0.2775 -0.405 -3.5414 -0.5842 1.4402 -0.3258 0.0859 -2.4481 -1.6643 -2.282 -2.1142 0.5037 1.5598 -1.9481 2.7138 2.8158 4.394 3.8167 2.9542 4.3254 3.2031 4.2323 0.049 0.3943 1.6127 -1.7968 0.7408 1.9649 -3.336 -1.8814 -0.3445 -1.5881 -3.5404 -1.395 -2.0269 2.3088 -0.5304 -1.2457 1.3983 0.159 -0.1351 -0.5589 0.3978 1.0639 0.4289 0.2949 -0.9178 -0.0193 -0.0679 -0.2469 0.2351 -0.37 -0.3078 0.4065 -0.3009 0.2014 1.4865 -0.9592 -1.7455 0.8566 -1.5362 1.2921 -0.9197 0.7789 2.1978 -1.6139 -0.9501 1.2615 -0.4563 0.1404 1.0921 2.141 0.9344 1.0261 -0.5619 -0.5751 1.2031 -1.7425 -0.8148 0.0289 -2.0808 -0.4078 1.5439 1.4565 2.4301 -0.9108 -1.959 -0.9151 -1.4594 -2.4705 -2.2763 -2.4485 2.1692 -1.7883 1.6696 2.9926 2.2267 2.4463 -2.5749 0.1165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401520400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.7467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270126704291446190 1100329 8 18339640152237669125 11007060 377 18333739000913329904 11135926 11 18265326210685882205 11488393 25 17629208108536711943 11513181 2 18056760927665014791 11578080 2 17416108715252133970 12156800 1 15832775786519305979 12788726 201 18131354089873654520 131258 38 17031358934838149459 13140716 1 18197498634693687994 13911987 19 18338223913290489359 14787075 74 18343862199552758233 14790565 3 18265616485828620228 14856354 85 18202564003147918181 14866123 147 18409442600988993114 15361156 5 18261685861073031398 17492 54 18411409636212470815 17980427 23 17968674730284361221 18603816 31 15357689817049361128 19958102 18 18201443545381994302 20197701 30 18265891367824705616 20775438 99 15971824480712731431 23559900 14 18114461257823671305 3383291 50 18341326709145125018 392239 28 18341343231635893049 4258327 124 17822304521728303196 4403749 210 18337099082409113784 469060 322 14405196100546350843 484989 97 18121488314700463263 5104073 3 18335126602415805648 5171179 24 17697334918403730551 70251023 43 17474100385875321075 7226269 152 18408322211165806427 9896288 288 17986678056346925065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.36 14.47 4.27 1.63 20.43 1.44 -0.21 -2.42 -0.47 -3.45 0.39 -1.5 0.22 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1502.871 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 52 45 13 64 49 68 54 75 42 60 57 21 50 77 56 72 66 48 78 18 65 17 7 67 30 34 36 20 53 70 3 43 29 24 4 62 61 59 58 40 35 55 69 51 73 39 63 12 46 33 26 14 44 11 41 22 47 5 23 32 25 38 16 10 74 15 19 71 28 76 8 9 31 27 37 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.2 18 0.12 19 0.16 2 -0.19 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.14 32 -0.15 33 0.19 34 0.19 35 0.19 36 -0.15 4 -0.68 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 4 acceptor 1 4 donor 1 5 acceptor 3 17 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 18 19 rings 36 1 1 0 0 0 0 0 1 1