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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -7.4413 1.3577 4.1259 -3.0166 -0.2103 1.7779 3.8993 -2.2749 -0.8699 -2.3512 -0.979 -2.2035 -4.3476 1.1847 1.8766 -5.2381 -4.7912 3.2749 1.2343 -6.5722 3.1171 -6.1254 4.0016 -7.0159 1.9852 3.3703 3.793 5.0014 3.2396 -8.7907 5.6565 3.8947 -0.0658 5.1031 4.3996 -2.7603 -0.2645 -0.9522 -2.9099 -2.2624 -1.0868 -0.4578 -1.6793 -1.6837 -3.2109 -4.9291 -4.12 0.1545 -6.4684 5.0875 -8.037 5.4538 2.3045 -8.859 -9.269 -9.3412 6.5963 3.4652 -0.5273 -0.403 -0.3952 5.6131 4.9641 3.4696 5.0041 0.45 4.6396 4.4947 -0.2075 -0.1834 -1.3976 -0.2591 -0.28 -0.8595 0.4864 -0.1317 1.0917 -0.6022 -0.192 1.016 0.1306 -1.7307 0.9286 2.2634 -0.2652 -1.3575 -2.1264 2.1166 -1.3936 3.4346 3.3609 -2.6255 -2.7238 -3.7554 -0.0107 -3.9522 -4.9837 4.6245 -5.0822 5.0824 -0.9467 -0.771 -1.9292 0.4018 1.5548 -1.1488 0.464 1.8331 1.0208 1.4778 1.03 -2.3461 2.2774 -3.01 2.078 -1.7578 -1.8643 -3.7099 -1.006 0.032 0.675 -4.0297 -5.8634 4.1947 4.1358 5.6673 -6.0386 4.3877 5.3719 5.9792 -1.4366 0.2629 0.0734 0.3032 0.1939 0.0147 -0.087 1.5727 1.3169 -0.8033 -1.0562 2.2501 0.2087 0.0988 0.0961 -0.576 0.8982 -0.0015 0.1849 -0.6713 -0.0742 0.803 -0.0073 0.0182 0.177 0.0807 -0.1645 -0.8542 0.4376 -1.4888 -0.9419 0.35 0.3585 -0.3398 -1.1969 2.2933 2.2279 1.0843 -1.7427 -0.5756 -1.4539 -1.8157 1.6423 3.2114 2.4405 -1.1023 1.49 0.2554 1.3336 -0.0809 -0.0126 -1.3429 0.9907 -1.9409 -0.5044 -2.1413 -1.4808 0.8206 -0.5372 1.2789 0.4149 -0.408 -1.827 -1.6963 -1.0365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03112C7900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.1623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195525896766107830 10622 236 18200879465693489875 10673678 19 18045507670693751436 10835480 77 18335697300136995149 11411753 3 17967536805376015539 11719270 70 18267018539401155568 12107183 9 18126581011498158769 12166972 35 18201435827082845411 12440610 7 17751085923159677139 12633046 712 17971788564330379339 12645989 146 18124602980856643714 13009979 54 17773886311264103442 13533116 47 18342741827400681659 13540713 5 17987539060030083745 13636023 51 18410571825374050743 13782708 43 18040719138967849507 15183329 4 18188208672774589547 15320294 125 16773216411112828591 15400415 2 17834679670721952337 15840311 113 18333734612031753381 15890870 6 18121502620645896532 15927050 60 18125443265771515158 16991971 28 18199760159037032062 16992752 21 18123762955086905622 19301679 30 18266729196218198210 19311894 1 17761491391919395720 19315958 150 18335706104925628963 19319366 153 18057042630216540472 20505436 4 17701825616217693804 21033648 29 17458625687780068857 21133410 58 18338787941123706495 2132832 1 18059017181132257113 21344244 78 18200015275534683248 21814621 53 18113623396288467555 23559900 14 18409727361863157027 23845131 108 17905608053559138586 24771750 20 18190473847268740428 255183 451 18271810056197594606 32027 91 18408323259676585595 3627633 1 17906175053972519076 4015057 19 18335996302268866011 404807 14 18193563259809719531 4073 2 18042123340297332347 4144715 1 18187652444639457377 5309563 4 18267307526033294254 57527295 17 17606403146554781370 6004065 56 18409448073072565146 6695519 79 17693959782862549003 6697151 62 18194659524199503319 6700243 42 17268097670170290710 70251023 43 18337673010187511642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.75 17.73 7.29 1.23 37.48 3.37 -0.22 -12.85 6.92 -19.29 0.53 1.5 0.07 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1495.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.7 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 2 28 20 9 22 11 30 33 18 15 17 13 7 26 31 32 25 24 27 19 16 21 23 29 14 4 10 8 12 6 5 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 0.37 11 0.37 13 0.1 14 0.41 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.08 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.62 62 0.15 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 14 cation 3 6 7 21 cation 6 13 16 17 20 22 24 rings 6 15 18 19 23 25 26 rings 6 27 28 29 31 32 34 rings 6 4 5 8 9 10 11 rings 6 6 7 14 15 18 21 rings 35 1 1 0 0 0 0 0 1 1