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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 -1.1452 -4.7757 4.582 -1.6125 -1.8012 2.9973 -2.9615 5.1479 0.1797 -0.481 -0.8946 1.3345 0.7504 -2.8616 -2.2407 -3.3452 2.5296 1.9896 -3.4433 -3.6202 -1.9996 -0.8104 -2.1171 -3.5152 0.2389 4.2641 -2.4188 -0.0477 -1.3581 6.4857 7.4368 6.4889 -2.9761 0.1766 -0.6536 0.9713 1.6995 1.0309 -0.018 -3.625 -4.1693 3.3011 2.2528 1.7456 2.3869 -4.3249 -2.5484 -2.8331 -4.6187 -3.9696 -2.9085 -3.6866 1.2704 -3.4599 0.7688 -5.177 4.8368 6.8299 7.1393 8.4604 7.4423 7.496 5.8295 6.1362 -2.9936 -3.4065 -3.5717 -4.3199 -0.6502 -1.0895 5.894 -2.2015 -1.2712 1.3143 -0.3825 -0.6081 -1.8924 0.4663 -0.1645 -0.9215 -1.1773 0.1647 -3.7086 -1.1174 -1.8193 -4.6833 -3.2166 -3.4433 1.8668 2.3676 -1.2917 2.7655 -0.928 3.7122 4.1126 4.5783 0.027 -0.1629 1.4713 6.309 -2.7613 -1.7493 -0.0729 0.8284 0.0191 -1.3787 -1.3163 -3.7132 -0.7563 -2.113 -2.8312 -1.9138 -5.3117 -5.1507 -2.7 -2.8588 1.3785 -0.8331 -2.3412 2.4301 4.0094 4.7951 -0.7393 -0.1142 -0.6114 0.4515 0.1106 -1.2076 1.7829 1.5961 2.153 7.3828 6.1764 5.8199 -0.2231 1.9995 -1.7001 -0.7233 0.4973 -0.0172 0.3042 0.4061 0.4629 1.0812 0.3471 1.4073 -0.9505 0.6707 0.4583 -0.7175 1.3658 -0.9254 -1.8419 -2.0982 -0.1221 0.0439 0.0444 2.0473 -0.251 -0.517 -0.2037 -0.5026 -0.4742 0.0406 1.215 -0.4445 -0.6793 0.995 2.1563 2.4388 1.1281 -1.4437 -1.5864 -0.1016 -0.011 2.0441 1.7302 -0.5856 -1.941 -1.8901 -2.2337 -2.634 -2.3175 0.343 2.8359 2.3097 -0.2977 -0.1804 -0.7256 2.8807 1.329 -0.7819 2.0723 0.9386 1.5448 -0.7401 -1.3103 0.3377 -0.8932 0.3192 -1.4577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454F7C100000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.2163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18044094554076493107 10290309 65 18197223538213209098 10411042 1 18193555790292074370 10940486 97 17914058852469911103 11477941 20 18268995457054861524 11488393 25 17328588834768797987 12160290 23 17970326153941506009 12788726 201 18262507113883981003 133893 2 17760372484604335563 13540713 5 17624712532757452523 13757389 114 18412829058094615773 13782708 43 17846784048878444862 13911987 19 18190439594630663997 14068700 675 17771901903182717103 14508225 48 18196359532295183311 14790565 3 17615974309460445936 15198563 99 18412258475672768630 15684970 41 17827362395084793418 15876981 60 18334013934580586844 15961568 22 17978501259555377328 16087824 20 18410851037604271861 16992727 255 18188470416496839983 21796203 349 17829648219766300571 21927370 108 18265904742105894290 23559900 14 17834664277158171930 23929065 36 18266997571412618400 24771750 20 17401780622289480127 24893989 43 16327294180437251517 255183 313 18271541801230285555 3380486 145 18410582803173373803 376196 1 17541099762383700073 4280585 95 18268136742225482478 550186 72 18265898141331900124 57527293 21 18201730565462209454 5969126 39 18270389616218705406 6700243 42 17985579799376516790 7808743 9 18190740826362191672 9981440 41 18048034064845565352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.72 11.25 7.95 1.53 28.2 11.9 0.11 -4.93 0.6 -13.03 -4.25 -1.03 -1.29 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1361.5 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 22 47 50 35 5 32 42 24 21 11 14 29 7 53 31 45 49 27 39 36 8 18 20 33 40 41 30 48 52 23 19 38 1 13 51 10 16 4 43 6 34 44 12 17 46 9 25 26 15 2 37 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.63 23 -0.15 24 0.28 25 -0.15 26 0.69 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.4 57 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 30 31 32 hydrophobe 5 7 11 15 22 23 rings 6 22 23 25 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings 33 1 0 1 0 0 0 0 1 2