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1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 2.6481 1.1938 -2.2529 0.0768 0.935 0.7479 -1.3128 -0.1247 3.4582 2.3334 2.4285 -0.2891 -3.5814 -3.1543 2.6879 2.3162 2.5809 -1.2398 -3.8509 -2.7282 4.8433 2.1114 3.2115 -0.4656 -4.3194 -4.2663 3.3074 2.0757 3.524 -2.3734 -4.8663 -3.4181 5.4627 1.871 4.1544 -1.5993 -5.3348 -4.9562 4.6948 1.8531 4.3108 -2.5531 -5.6082 -4.5321 0.4239 1.021 0.1103 1.6764 -1.1319 -1.9295 0.7385 -0.9787 -0.2487 1.6059 2.5023 1.9815 -1.1128 -3.33 -1.8863 5.4603 2.0884 3.1054 0.2258 -4.1228 -4.6292 2.7098 2.0646 3.642 -3.1138 -5.0852 -3.0927 6.5429 1.692 4.7667 -1.7427 -5.9131 -5.8206 5.177 1.6649 5.0439 -3.436 -6.4 -5.0695 1.3708 -2.4911 1.3836 0.0605 0.8905 -1.2806 -0.1329 0.9048 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-1.0386 -1.2919 1.5967 -2.3874 0.774 -4.6597 3.8897 3.6403 -2.0333 -2.4306 3.6861 -2.7223 -0.0603 -0.1967 1.5669 -3.8249 2.8234 -4.7636 2.402 2.2677 -0.2307 -3.8552 4.306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000677B000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.4752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 18058179499285520324 11445158 3 17972060062298605575 12160290 23 17612036279488746065 13636023 51 17606999194005798585 14068700 675 17484196879304317495 19319366 153 18191897615525945272 25223398 141 17827627377513323284 469060 322 17688012133526059566 46939830 39 17901643995859947606 50677037 204 18127670674518479522 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 917.05 10.97 10.21 4.21 5.81 9.11 -1.81 -2.68 -6.16 -10.77 5.86 1.25 -4.32 -6.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1925.231 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 510.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 16 25 71 60 73 58 10 6 63 70 27 40 66 49 59 69 79 81 36 83 31 76 30 48 34 46 52 43 62 50 74 78 65 35 47 3 28 7 38 44 39 77 22 18 72 23 20 57 54 29 80 45 5 33 14 56 68 75 82 64 67 32 13 19 4 53 17 51 26 21 11 42 9 61 37 15 55 8 41 1 24 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 72 1 -0.2 10 0.01 11 0.01 12 0.01 13 0.01 14 0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.2 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.17 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.17 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.17 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 8 hydrophobe 6 10 16 22 28 34 40 rings 6 11 17 23 29 35 41 rings 6 12 18 24 30 36 42 rings 6 13 19 25 31 37 43 rings 6 14 20 26 32 38 44 rings 6 9 15 21 27 33 39 rings 44 0 0 0 0 0 0 0 1 1