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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 2.1274 2.4684 1.0748 0.2099 0.3585 1.0507 0.2474 1.3468 1.9217 2.1776 0.0137 1.7048 1.1491 0.8041 -1.1724 2.5717 -1.3202 3.2254 3.5079 2.9211 2.5979 4.383 -2.213 -1.7142 3.9382 4.0395 3.3734 -3.8937 -3.4997 -3.001 4.5103 4.1814 -5.2282 -6.2657 -5.4776 -7.5526 -6.7644 -7.8019 0.0246 -0.6782 1.1223 0.8197 2.1982 0.708 0.2566 1.8646 -1.1849 -1.6006 -1.8394 2.5753 3.8666 2.2622 5.4297 -1.9214 -1.029 4.6423 4.3031 3.1142 -4.183 -3.2917 5.1408 4.5609 -6.0886 -4.6804 -8.3604 -6.9588 -8.8038 1.7202 -1.6053 -0.8139 -2.1061 -1.3845 -0.2918 -3.1983 -1.3928 0.9412 -1.2981 -0.8859 -1.6476 -4.3105 -2.6864 -3.7373 1.4591 -0.4576 2.6392 -1.4554 2.7552 -2.1876 -1.9946 -1.3628 0.8607 -2.3548 3.6206 3.7899 0.3689 -0.9495 1.2739 4.6737 4.7547 0.7974 0.6952 1.3127 1.1084 1.7257 1.6236 0.0549 -1.8693 -5.1889 -4.6304 -4.0119 -3.4535 -1.8003 -2.4226 -4.5677 -4.0979 -2.9549 1.0485 -1.1719 -2.4705 -2.1336 -2.3943 1.5782 -2.7709 3.571 3.8456 -1.668 2.3054 5.439 5.5832 0.2958 1.3992 1.0289 2.1269 1.9453 -0.2899 2.077 -0.8343 1.962 -2.8595 0.5978 2.9174 1.6202 0.804 -1.4897 -1.6934 -2.7515 2.3715 4.2508 3.1267 1.9002 -1.336 1.4575 -1.0989 0.1051 -3.6922 -2.0476 -0.762 -1.5648 -3.3219 2.0494 -0.7118 -0.6458 -0.417 -1.2197 1.253 -0.1027 -0.2875 -1.2143 0.9845 -0.8692 1.3296 0.4028 0.7665 1.5307 3.0269 1.3758 2.2863 5.0286 4.5934 4.2093 3.8412 2.1841 3.5074 2.9002 -0.1173 -4.6847 -1.7883 -0.579 -2.0102 -4.0379 3.1015 -1.7624 0.0297 -1.4045 1.6983 -0.6957 -2.2102 1.719 -1.5907 2.32 0.6717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E903D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.1541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.033 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17553766162586194638 10305334 12 17972857409717426019 10673678 19 17775007937720794916 10721379 63 17489601051621186356 10985338 15 17895773896505007294 11093857 5 17750813206253857651 11421498 54 17460610112187444445 11443803 9 17769625896843135024 11578080 2 17679612148953530646 1200032 147 18201440323897981265 12058002 1 17609208314424086766 12166972 35 16558192571183734063 12741549 16 17129860509251684326 12788726 201 16175043366329929482 14020679 6 18261944233299058314 14747281 78 18269012993232666972 15219462 58 17607496091119507493 15297060 5 17604165764840949674 15439362 3 18060419157732945260 15878777 1 11965905142026810478 15968369 153 16610536338131883000 19319366 153 18264468715737888601 21716022 299 17536603898093163038 22223350 30 17676772062468067802 22899556 56 17901942277159576194 23419403 2 17906773454444050918 23559900 14 17417525805768740807 244849 19 18265635336361428850 249057 25 16558476280218599985 27425 322 18334853974090509887 3411729 13 18341326781816495885 376196 1 18126273371121926504 44802255 64 17338164443745420724 469060 322 17270910254946929270 50150288 127 17469570341944139090 550186 7 17831580151911441360 9658208 31 17895493504087415507 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 755.34 13.61 5.71 4.02 34.09 3.29 -1.16 14.37 2.18 -10.09 -4.04 -3.85 -5.62 3.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1687.345 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 405.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 38 28 32 15 33 19 44 40 7 27 30 29 37 47 46 2 23 24 34 11 21 43 45 5 26 12 39 20 36 13 14 6 35 16 48 41 18 31 42 8 25 22 3 10 17 9 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.28 10 -0.15 11 0.13 12 0.23 16 -0.15 17 0.05 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 0.05 30 -0.15 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.73 40 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.5 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.3 8 0.57 9 -0.04 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 4 donor 3 3 5 11 cation 4 7 13 14 15 hydrophobe 5 1 9 16 18 20 rings 5 3 5 10 11 12 rings 6 10 12 19 21 22 25 rings 6 17 23 24 28 29 30 rings 6 18 20 26 27 31 32 rings 6 33 34 35 36 37 38 rings 38 1 0 1 0 0 0 0 1 2