56008334 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 26 26 27 27 28 28 29 30 31 32 32 32 33 33 33 14 17 13 19 13 22 29 32 30 33 14 18 22 25 52 10 11 12 13 14 34 35 15 36 37 16 38 39 40 41 42 43 44 45 18 20 21 22 46 47 23 48 24 49 24 50 51 26 53 54 27 28 29 55 31 56 30 31 57 58 59 60 61 62 63 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 3.7655 2.1979 1.5632 0.3593 -5.6735 -5.2982 1.8997 -1.3006 3.8423 4.0656 4.0212 4.8522 2.4057 3.1536 5.3891 4.7506 2.2291 1.3558 0.8877 1.8256 0.0324 -0.0209 0.5106 -0.376 -2.3632 -3.1449 -4.0595 -2.9557 -4.7849 -4.5959 -3.6813 -5.8067 -5.0458 3.9367 5.1124 3.8015 3.2705 4.7079 5.8796 5.6301 5.3969 6.1832 5.0133 5.4482 3.746 0.9889 0.4507 2.5123 -0.6618 0.1781 -1.3944 -1.5164 -3.0229 -1.9371 -4.163 -2.2475 -3.4842 -6.5537 -4.8743 -6.1899 -4.0114 -5.3269 -5.688 -2.5334 2.3787 1.8139 0.673 1.6369 -1.0691 -0.9668 2.3014 1.3112 0.2028 0.7614 2.4653 1.8583 -1.004 0.1731 3.6707 -3.239 -2.2414 2.8998 -4.5786 -2.6002 1.8225 -4.9067 -3.9319 1.4764 0.803 1.5354 -0.5548 0.9102 -0.4477 -1.1802 3.0187 -2.4589 0.6382 -0.1254 1.5499 -0.0163 2.8282 2.0833 -0.6764 -0.1886 0.9189 3.4096 4.4491 4.1032 3.688 3.3516 -5.345 -1.8471 -5.938 -4.2058 3.2696 2.1212 0.7373 2.587 -1.1362 -2.2369 3.4402 3.5668 3.1579 -2.641 -3.0495 -2.7888 0.8976 0.7953 -1.3403 1.798 -1.2419 -1.7535 0.0507 1.8269 -0.5847 0.4954 -2.0321 -0.2927 -0.4512 0.4374 -2.3594 -1.2225 0.5591 0.115 1.0407 0.6779 -0.2213 1.5934 0.3386 -0.1054 2.3534 1.2627 0.506 1.0054 -0.5082 -0.7654 -0.0086 -0.9145 -1.9519 1.4964 0.4543 -2.7628 -2.2244 0.7335 -0.326 -1.7148 -3.3932 -2.2686 -2.2513 -0.8957 -1.2172 1.7944 0.143 1.0238 -0.5802 0.4228 -0.3674 1.6072 2.9452 3.042 0.7523 1.5897 -0.1511 -1.5953 -1.0885 0.1021 -2.2631 -1.0733 -2.7753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03569E8E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.8927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.026 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18264208010943465569 108634 29 17984992745829239350 10974685 15 18052519256549365177 1100329 8 18410576219510683826 11069576 57 18270392763833491551 11093857 51 18271800177646531154 11135926 11 18265629701047578744 11578080 2 15503531208458471514 14068700 675 18126557917554265266 14117953 113 17980754935736910551 14415361 349 17262163523836213214 14931854 50 18199750400369298509 14932702 115 18060128852176808771 15250474 111 18270398270171657529 15351339 4 18268420407440394058 17138139 8 17987790959465867230 17627616 140 18410295804515636834 20028762 73 18272368617137713142 22393880 68 18272369789130729613 23559900 14 18266451002116551187 3380486 145 17326629003169319896 404807 78 17681834347795525035 4066623 53 17117744294719732470 46194498 28 18042399141379788157 463206 1 18271522001425483721 474144 1 18341327778222424135 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 643.67 12.63 5.89 1.93 10.57 5.55 -0.23 -7.4 -7.69 -3.28 0.37 0.43 -0.82 -2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1343.801 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.4 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 88 98 58 49 104 93 23 46 21 94 85 84 70 74 83 92 102 105 2 7 19 96 51 66 79 30 63 45 50 25 40 87 48 103 52 73 100 15 53 38 99 29 78 16 28 61 54 77 80 97 89 65 82 5 107 86 17 24 34 101 91 59 90 56 39 71 60 13 44 67 68 62 42 9 81 26 55 14 43 57 76 4 41 95 12 10 20 64 32 72 35 33 31 11 37 18 106 27 75 6 47 69 8 36 22 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.08 10 0.18 13 0.66 14 0.2 17 0.04 18 0.23 19 0.34 2 -0.43 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.57 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.73 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 1 7 14 17 18 rings 6 17 18 20 21 23 24 rings 6 26 27 28 29 30 31 rings 33 0 0 0 0 0 0 0 1 4