53446056 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 8 4 5 6 8 9 10 14 7 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 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 1 1 1 1 1 1 1 3 4 5 6 8 3 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 -0.7796 -0.8141 -0.564 -1.8074 0.7722 -0.5219 2.0468 -0.7401 -1.9384 -3.1592 -0.3539 3.2963 4.5633 -1.6656 0.7514 0.8603 0.289 -1.4292 2.0186 2.127 -2.2985 -2.6814 -1.012 -3.3575 -3.2112 -3.9784 0.5687 -0.3015 -1.1979 3.3508 3.2382 4.5543 5.4428 4.6694 2.1972 0.9845 -0.2009 -0.3404 -0.0897 -1.4183 0.0237 1.1232 0.7749 -0.4743 -2.7874 0.0245 0.1828 -1.2601 0.7966 -0.948 -1.294 -1.449 0.9411 -0.8182 1.717 0.4785 0.9553 0.3818 -1.3863 -0.5331 -2.8491 -3.56 -3.0379 -0.911 0.8438 1.1261 0.1806 -0.6375 0.198 2.1202 0.034 -0.9275 -0.768 1.0111 0.0808 0.865 -1.9793 -0.2076 0.3548 -0.8036 0.0221 -1.5098 -1.4123 -1.4452 1.7389 1.6266 0.6796 0.7748 -1.5581 -2.7306 -2.5279 0.4447 0.393 -0.9335 -0.2282 1.1296 -0.2928 -1.3725 -1.5296 0.5775 -0.6293 0.739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F85A800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 31.2399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.589 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11625105559966868367 12592029 89 17531239509525198754 12932764 1 17531827851936833268 13024252 1 14345797183715230347 13380536 55 17907294351792213988 14713566 1 18261671558124729122 14817 1 12774240668481312731 15279308 128 18410287051424476559 15775835 57 17603862278351473726 16945 1 18201136802748066999 18186145 218 18338503214169917388 187816 3 18412259557972936391 20653085 51 17241042094075412052 21524375 3 17268378040760208904 228727 97 18201995482616703387 2306618 200 18113622283121895004 23402539 116 18342450452529323254 23419403 2 17698717339621680835 23559900 14 18340480158542992624 3248919 1 18341344348738502142 3250762 1 17618777402732679603 353137 74 18270676463634701943 57426455 19 18411985783899019563 68250623 7 17413896244269614423 68419 9 17555439640193223483 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.8 5.08 1.91 1.49 7.05 1.11 -0.28 -0.54 1.35 -0.89 -0.28 -0.78 -0.56 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 478.656 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 160.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 51 82 38 49 62 80 90 72 53 23 78 7 105 84 76 81 69 67 71 87 60 70 18 94 45 97 21 86 25 102 89 29 64 22 85 26 79 39 107 40 63 27 61 41 59 28 83 93 34 66 68 20 13 52 54 35 12 31 91 2 32 44 15 47 6 98 106 37 55 99 43 8 50 75 73 65 10 46 103 56 95 74 57 36 33 58 14 42 30 5 92 3 101 104 9 4 77 11 24 48 17 88 96 100 16 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 4 1 -0.9 2 -0.9 3 -0.11 8 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 3 1 2 8 anion 3 4 9 10 hydrophobe 6 3 4 5 6 7 12 hydrophobe 13 1 0 1 0 0 0 0 1 1