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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 -1.5563 -0.7737 6.3507 -5.8841 -6.1841 -0.6778 0.7265 -1.2917 1.7229 3.1393 -0.2497 3.6976 1.0872 -2.4594 -0.7241 1.3274 2.7055 -1.9216 4.1737 -1.798 4.1238 3.0528 4.5708 5.1059 -3.7721 -4.824 -4.1584 -5.5092 0.5715 1.8734 -0.0451 4.6016 1.7473 0.9492 -2.6672 0.184 -0.8547 0.6613 1.3939 3.1052 2.5998 -2.6607 -1.563 3.8115 5.0858 -2.2714 -0.9771 -2.5286 3.2525 4.5939 2.8044 4.0159 2.3088 5.3389 3.7129 5.3014 -1.4318 -1.4892 -5.1908 -4.5191 -3.6426 6.9595 1.5115 -3.2526 0.4417 -0.2747 1.9996 0.5549 0.7088 -0.8654 -0.4174 -0.248 -1.9493 1.1804 -1.7991 -0.8615 0.7866 2.1053 2.281 -0.0186 -1.2941 -1.1336 1.3569 -0.4513 -1.1163 0.2851 -0.3085 -1.181 0.9644 0.9952 0.6436 -0.3364 -1.9088 1.3311 -2.5969 -1.9959 -1.869 0.4419 1.8475 2.8769 2.2967 3.264 2.3019 0.626 -0.6911 -2.316 -1.2214 -2.1179 -1.1103 -0.3956 1.3444 2.3425 -1.4871 -0.2317 0.1917 -1.8607 -1.3209 0.4118 1.4749 -3.4246 -1.9066 -1.7001 1.8401 -0.2349 0.5643 -0.0322 -0.6922 0.4367 0.2527 -0.0489 0.6032 0.1197 0.1992 0.8755 -0.2912 0.5732 0.4369 -0.9231 -1.571 0.3461 0.9752 -2.0957 0.3633 1.556 -0.9039 2.4114 -1.1012 -1.3703 -0.4462 0.1143 -0.4572 0.1057 1.6883 -0.8836 -1.3679 1.1809 0.0794 1.5054 -1.3017 -2.0751 -1.8133 0.7508 -0.7305 0.6969 2.0664 -2.5827 -2.8864 0.5167 0.9723 1.6351 2.2795 1.9 -1.567 -1.0143 2.6656 2.8877 2.8872 -1.3436 -1.7511 -2.4409 1.5273 -0.6656 -0.6177 1.0253 -0.8103 -1.0345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.131 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18259707796161183374 10674148 151 18343026563022174852 11578080 2 16270503365153447386 11796584 16 15051732010248065708 12011746 2 18411987952994472110 12166972 35 16343415198490946089 12236239 1 18113618980286555182 12403259 415 18334004004268415189 12553582 1 18340753914857122612 12596602 18 13984661438774513573 12788726 201 18202006482202470648 128620 24 14779541283825899700 13140716 1 18264754635889426482 13224815 77 17895184537177529966 13583140 156 16629103580525416363 14251758 9 17418372480681382677 14787075 74 14345800465323705733 14790565 3 18409453583014302757 14840074 17 17749113296419925839 15099037 51 18413671322318269310 15183329 4 16343987983534281557 15238133 3 18334848399260039120 15475509 8 17987817206248708308 15788980 27 13902190400353687151 1601671 61 18409165489397543149 16752209 62 18342453708230682040 16945 1 18265307608454327670 17349148 13 11743845788978634050 1813 80 16515398586635489885 18186145 218 18339908402941432332 18608769 82 18263649635082501290 192875 21 12319459917597870850 19319366 153 17603579730039550314 20691752 17 17314491816068895834 20739085 24 18261111850834972333 20832881 197 18201438047707271464 21033648 29 18340483464918926129 21279426 13 18342461396127202805 21285901 2 17988092075966514956 22149856 69 11098137692107351765 23522609 53 17969523553076426925 23559900 14 17988639744268008520 3004659 81 18335143051776922094 3009799 131 9871474180113189803 335352 9 18413386523279653286 350125 39 18409729530315225916 404807 14 14255776666319410844 4058900 60 18188779323339966075 4325135 7 13406793349967760132 495365 180 17203038690675214474 5104073 3 18335412496054014425 542803 24 18113336409834682237 58260988 393 14923941211132843725 59755656 215 17631738166570084885 633830 44 18272357711413414693 6913067 236 9727633877864117763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.88 12.33 2.23 1.5 5.18 0.35 0.03 -3.06 -1.28 0.08 0.29 -0.95 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1185.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.68 11 0.28 14 0.14 2 -0.68 24 0.28 25 -0.28 26 0.42 27 -0.14 28 0.71 3 -0.68 4 -0.43 5 -0.57 57 0.4 58 0.4 6 0.28 61 0.15 62 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 5 4 25 26 27 28 rings 5 6 8 14 15 18 rings 6 10 12 19 21 23 24 rings 6 6 7 8 9 11 13 rings 6 7 9 10 12 16 17 rings 28 9 9 0 0 0 0 0 1 1