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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 -2.3959 1.6426 -3.4986 -5.9771 7.382 -7.4484 -1.0211 -0.1535 1.2648 1.995 -2.3733 -0.3429 3.4841 1.1129 -1.0329 -2.4696 2.0671 -1.1808 4.2053 3.462 4.2487 3.5056 -3.5778 5.761 5.4448 6.2755 -4.8814 -7.2192 -8.279 -0.0442 1.2011 2.0928 -0.3383 -0.913 1.108 -0.781 -0.9278 -2.8765 -3.0762 1.5617 2.1344 -1.6876 -0.2221 -1.7564 4.0045 3.3934 3.9267 4.0131 4.5212 2.8923 3.1373 -3.1819 6.2174 6.0744 1.0991 5.9088 -4.969 -4.8918 -8.246 -9.2623 -8.1312 -0.0021 2.7202 1.6312 0.5881 0.0349 -1.1921 0.1497 -1.0428 -1.0151 0.2989 -0.2424 1.4207 0.367 1.5581 -2.2563 -1.7675 -2.2442 0.2406 -0.9601 -2.2294 1.5361 0.5991 0.4785 1.4663 -1.0543 0.146 -0.2908 0.0067 1.0549 -0.9988 -1.0507 0.2495 1.4355 2.3119 1.761 -3.1079 -2.5829 -2.29 -2.0466 -3.1638 -2.2783 1.1641 0.2489 -0.5943 -3.1163 -2.3248 2.5015 1.5441 0.5184 -0.1275 1.5971 -0.429 2.266 1.5947 3.4797 -2.013 -0.8423 -0.9805 1.7424 0.5765 1.5945 1.8341 0.4439 -0.5188 0.0659 1.1007 0.0117 -0.2218 0.2383 -0.3447 0.0955 0.4305 0.3009 -0.4627 -0.1922 -0.0563 0.2107 0.0992 -1.7647 -0.1689 -0.5056 0.2256 -1.9911 -0.0968 0.0765 0.342 0.5774 -0.0775 0.0969 0.2516 1.3343 -1.437 1.1924 1.3991 0.0091 -1.2674 0.584 -1.0973 1.0843 -0.6574 -0.2174 1.1943 -2.0623 -2.2895 -2.1771 -0.1553 -1.5963 -0.1797 1.2988 -2.3959 -2.5324 -2.2511 2.2146 0.6703 -0.9643 0.1729 0.5486 -1.0196 0.772 -0.5972 0.2752 1.1904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0309FD5200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.9546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259982700186103680 10411042 1 17979357452765023998 11456790 92 18409449154786788569 11578080 2 16915077754437490914 11646440 116 18272936028696784184 12107698 1 15864070962077821582 12236239 1 17775288244740434251 12516196 113 18272088292341461832 12838862 33 18340188752868800408 13073987 5 18271527485782462561 13140716 1 18268148854359895680 13533116 47 17917430886896200170 14170010 4 18410573993884135409 14251764 18 18408886248020110757 14849402 71 18343306998406466513 15131766 46 15576994110857314295 15183329 4 18341621399698684417 15439362 3 18051971717287515368 15788980 27 17821729459839999112 15840311 113 18114465648102661620 15849732 13 17632857529526069005 18608769 82 18409447020889408187 20157964 124 18341614793538037638 21130935 74 18271247127808991971 21150785 3 15267341833976715947 21267235 1 18340491067375088406 21279426 13 18265894644716305181 21792934 111 18340476768869641712 22149856 69 18269572580463396683 23559900 14 18340199812557495273 23569917 315 18341620295476494966 3004659 81 18259708883004128438 3178227 256 18336839649604759355 335352 9 18410857681137931126 34797466 226 15482673502854674160 34934 24 18341610434499634142 350125 39 18411418415115288521 3545911 37 18411136943700094798 3633792 109 18271810069171731691 4073 2 18114749338580967843 4093350 32 17274826822121765806 4340502 62 18408041805651926310 5104073 3 18262806142370879907 59755656 215 18408605859680772919 59755656 520 16732980960131682171 70251023 43 18054799377509626366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 18.07 2.13 1.05 21.64 0.3 -0.27 -2.71 3.02 -1.14 0.04 -0.52 -0.13 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 61 29 27 31 71 34 40 45 22 56 6 28 38 26 35 55 44 23 66 7 69 11 49 50 30 8 63 72 15 59 73 16 53 48 52 9 14 33 51 58 19 70 65 36 57 42 1 68 39 21 3 41 64 54 43 13 24 10 20 18 46 60 37 62 67 47 5 4 32 12 25 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 5 2 0 0 0 0 1 10