53446033 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 12 5 6 7 14 5 8 9 10 15 16 11 12 17 18 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 5 6 7 14 3 1 6 3 11 12 17 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 -1.331 -2.6848 0.0366 2.4248 0.9541 -1.4819 0.3597 3.0429 2.5086 3.2585 -1.8631 -1.8678 -3.3566 0.1902 0.9497 0.5311 -2.0442 1.2701 -0.4338 0.4729 2.5007 3.0054 4.091 1.8371 2.2847 3.5245 2.9846 3.173 4.3216 -1.3319 -1.5779 -3.6703 -3.5955 -3.9451 1.7372 1.4953 -0.4524 0.1697 -0.2664 -0.4038 -1.7679 0.9199 1.0546 -1.1037 -1.2659 1.0917 -1.2083 0.3585 -1.1805 0.4995 -0.7912 -1.6787 -2.0307 -2.6035 1.8509 0.3108 1.179 1.917 0.5096 1.4504 -1.6302 -1.8079 -0.8517 -0.9331 -2.3085 -0.1982 -1.8755 -1.526 0.699 -1.122 -0.7191 0.2497 0.5193 -0.3644 -1.4483 1.4371 -1.0078 -0.0048 0.8505 -0.2436 1.1545 -1.4385 1.1282 1.1734 -1.2267 -2.0442 -2.1567 -0.7505 1.637 2.3471 1.2503 -0.9308 -1.93 -1.1301 -0.9186 0.8307 -0.1041 1.7488 0.6707 1.4349 1.9889 0.2879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F859100000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.4455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18338243772681260363 11132069 177 18270684297971768915 12138202 97 18263075544426772575 12186901 62 18335155179994095150 124424 183 18269265764921325558 12507560 40 18410005542451842624 12932764 1 18131069376660134870 13380536 127 17967812807646233216 13764800 53 18341616996988058025 15219456 202 18270972236737109903 15309172 13 17917997212640993263 15775835 57 17846217812509481602 15852999 172 18263634066157973031 16945 1 18190741027644872846 17844478 74 18342747346238114419 18380122 1 18342188777468151191 19786989 88 17060058211230865496 19973954 147 18335143089687614748 20715346 28 18412821391593426698 21028194 46 18341324488039773844 21524375 3 17980758242983086341 22802520 49 18057897856883718924 23402539 116 18115009862944111263 2748010 2 18343581824272012500 3248919 1 18040986367421383942 5084963 1 18407764728932404786 81228 2 17340674593830508118 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.8 5.42 1.78 1.37 0.67 0.13 0 0.15 1.5 -0.56 -0.27 0.02 -0.06 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 480.699 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 159.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 5 42 17 2 52 1 23 71 54 28 26 61 56 14 57 67 48 15 68 31 43 22 34 4 27 50 51 38 10 55 21 58 66 44 64 46 20 24 62 29 6 63 25 9 37 53 33 36 65 13 47 35 3 40 8 49 16 70 32 18 12 60 30 59 39 11 7 19 41 69 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 4 1 -0.9 12 0.91 2 -0.9 6 -0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 1 2 12 anion 4 4 8 9 10 hydrophobe 5 3 4 5 6 11 hydrophobe 13 2 0 2 0 0 0 0 1 1