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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 63 64 65 66 67 68 2.5342 2.9981 -5.9805 6.8402 -1.8995 1.3731 -1.2933 3.4475 6.6399 -0.797 -0.642 -1.775 -2.8885 0.4586 -1.3958 -1.6759 -3.1417 -4.0094 -0.5591 0.8946 -2.6875 -2.5928 1.1668 2.6455 -3.9347 -0.7868 -3.6789 -5.0283 -4.9006 4.758 5.7126 5.3895 -5.7854 5.7569 4.8373 -1.3304 -2.7106 -0.6789 0.2639 -3.1395 0.9468 0.2072 -1.434 -0.8189 -3.5725 -3.9028 -5.022 -2.4523 1.3962 0.9491 0.5859 -4.0705 -1.0829 0.2983 -1.2148 -3.5268 -5.9855 3.0197 2.691 -5.5193 -5.0654 -6.7446 5.336 6.7926 5.2291 3.9191 5.5413 4.5983 2.3669 -1.7203 3.0428 -0.3541 -2.7221 -0.1075 2.4301 0.4759 0.7093 -1.1937 -2.0281 -2.3076 -4.9213 -1.1113 0.2265 -4.1564 -6.2773 -5.1159 1.3093 1.3083 0.6827 2.0797 2.0076 -0.5415 0.0878 3.7869 2.8976 0.8954 2.2794 0.3566 -0.5544 1.1174 4.4547 -1.6503 2.247 -3.0393 -1.9743 -1.4619 -2.6488 -4.7879 -2.0878 -0.7903 -4.406 -4.5011 -7.0351 -4.7207 -5.092 -6.6611 1.8451 1.359 2.924 -0.9881 4.2809 3.7946 4.3076 3.9688 0.4268 1.3453 2.8008 4.857 4.7382 4.904 -2.5684 -1.8701 -1.3906 1.9486 2.6122 3.0818 2.3041 0.6017 -0.9256 -0.8904 -0.2958 0.9692 0.3135 -0.0032 -1.7622 0.6753 -0.6232 1.1132 0.0401 1.557 0.4481 -0.3814 -0.5508 -0.9383 0.5832 0.9294 0.0854 0.0116 2.2601 0.5163 -0.1986 0.2832 -0.3238 -0.5349 -0.5955 -0.529 -0.1615 -1.5281 -0.9706 0.8165 -2.295 1.8026 1.5744 -1.5608 -0.6536 1.0856 1.6394 2.5746 -1.4237 0.2146 0.0924 -1.9411 -0.5544 -1.2926 0.1247 3.1154 2.3886 -0.1623 1.2118 0.1731 -0.5777 -0.3538 -0.7506 -0.2891 3.16 0.0128 -1.7459 -1.2485 0.3967 1.0988 1.7388 -2.8114 -3.0502 -1.628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966C8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18268445558906477295 10622 236 18261944220578479378 10906281 52 18120940504168935697 10940486 97 18334295405083449693 11062273 19 17762331419505071743 11991303 11 18261106362125153167 12788726 201 18058170523072871304 13540713 4 17915168229737260432 13540713 5 18041265626522628754 13690498 29 18126294270617651982 13757389 114 18335708243217852309 13785724 45 17690564504516747087 13911987 19 18336820876245264277 13944108 23 17615680740103561293 14114211 80 18268156366395288073 14556957 393 17900277578174789334 14790565 3 18338797789235269953 15064981 194 18043840678322612996 15198563 99 18267021855158281999 15297060 5 18269840817982194345 15320295 44 18262809587641468174 15324884 4 17630872992684458242 15444296 8 18126009501480199215 15705408 1 17187842018092767583 15775530 1 18126554845919263424 15876981 60 18189906494109099831 18681886 176 18260825982260107817 19301676 85 17837508358033066222 19301679 30 9367344864035179789 19319366 153 17981596079565021743 19958102 18 18198072378580588510 20101258 96 18048044248667243883 20511986 3 18187079551805408796 20715895 44 18263365794127124956 21703447 108 17909259523148208792 21781051 124 18333734611261276241 23559900 14 18342734152832460376 24180151 248 17764030563715856069 24771750 20 18048878490566871023 249057 3 18189337871384600698 255183 451 17549827033088295559 3103668 31 18264760130054977031 4058900 60 18194124010765953641 44062 13 18341898532395081950 4461854 278 18338812174030031147 5265222 85 18410575076458857501 6700243 42 17697359348678013334 6898599 12 18335989743711061548 70251023 43 17834115621045731587 9658208 31 18341317955605617585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.9 14 7.12 1.56 17.42 9.78 -0.16 -5.66 7.95 -15.54 1.92 1.99 -0.86 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1462.407 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 53 20 52 11 31 9 27 34 29 47 55 4 56 18 24 57 54 8 15 32 48 43 21 5 46 16 45 51 50 30 37 12 40 13 22 25 17 44 33 6 36 14 35 39 19 23 42 38 26 3 49 41 28 10 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.16 11 0.21 12 0.21 13 -0.19 14 0.3 15 -0.16 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.02 40 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.69 52 0.15 56 0.15 57 0.15 58 0.37 59 0.4 6 -0.66 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 30 31 32 rings 5 7 15 19 21 22 rings 6 21 22 25 27 28 29 rings 6 6 10 14 15 19 20 rings 35 1 1 0 0 0 0 0 1 2