57369298 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 17 15 8 8 8 8 8 8 8 8 7 7 7 7 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 9 -1 14 1 1 2 2 2 2 3 4 5 6 7 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 20 21 21 22 22 22 23 24 24 25 26 27 27 28 25 3 6 7 8 17 19 23 39 40 14 14 18 20 13 18 21 34 26 16 17 18 19 23 29 30 20 22 24 25 31 32 33 35 26 36 27 28 28 37 38 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 12 -1 13 18 11 15 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 35 36 37 38 39 40 2.5848 -1.0102 -1.5363 -4.9188 -5.8151 -2.122 0.2816 -0.772 5.9488 3.9079 -1.461 0.0862 0.9117 4.7065 -2.2629 -3.5388 -1.786 -1.1643 -3.8156 -2.6725 2.3023 -2.9778 -4.6536 2.8107 3.1715 4.1882 4.5491 5.0574 -0.8768 -2.5206 -3.4075 -3.6898 -2.0647 0.5499 -4.4011 2.1374 5.2396 6.1359 -2.0774 0.8236 -4.0954 3.7871 2.2579 -2.0715 0.3954 4.4877 3.6783 4.4705 1.6032 2.3923 -2.1899 -0.5249 -1.5781 1.4335 0.1523 -0.2253 1.5403 -0.8572 -1.6436 -2.5992 -1.3943 -4.0647 0.7327 -0.099 -2.4754 0.1151 -2.2614 -0.9662 1.5038 2.0738 -4.2835 -4.3457 -4.6535 -2.5226 1.7858 0.747 -3.0934 -0.8373 5.4565 4.48 -0.2713 -0.3756 -0.4864 -0.4226 0.0707 0.5667 0.5912 -1.6904 0.1004 0.276 0.1322 0.1873 0.0494 0.1456 0.3652 0.1778 0.7051 0.2181 -0.1217 -0.0266 -0.002 -0.1266 0.2409 0.095 -0.1478 0.0459 -0.1967 -0.0998 1.3154 1.3154 -1.1078 0.6541 -0.0012 -0.0212 0.4294 0.2088 -0.3099 -0.1415 0.7135 0.7512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B62D200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.8732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.177 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18336280007040458884 11045515 52 18334573577224540909 12107183 9 17399230855231466618 12788726 201 18261391083595798115 1361 2 17979068611274815688 138480 1 15384437206399479489 14955137 171 18263662731439775555 15196674 1 18412545431022889034 15320467 1 18411419510010442552 15961568 22 18336549421432439028 19611394 137 17609786653461750194 19930381 70 18122341543447810088 20642791 178 18045229494330687813 20775438 99 17763977555345514885 21033648 144 18412538804209838726 22113638 7 17906167713636228364 23559900 14 18342735196251037226 24771750 20 17611473321583609461 3380486 145 18336561511469555955 350125 39 18123193406986771353 4073 2 18115029727115958682 5104073 3 18408888442485337858 9709674 26 18342183215385997294 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 515.07 11.47 6.04 0.74 5.83 3.86 -0.13 -2.23 0.1 -1.94 -1.01 -0.18 0.46 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1073.192 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 67 73 66 75 27 36 61 58 38 51 72 42 29 39 26 76 79 70 47 14 41 57 56 71 59 18 52 46 77 19 34 40 63 80 48 22 54 15 68 45 44 9 16 4 31 64 62 69 33 49 78 23 30 35 60 28 74 37 21 53 11 13 43 25 6 55 32 24 20 7 12 8 65 17 5 50 2 3 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.18 10 -0.52 11 -0.66 12 -0.49 13 -0.46 14 0.91 15 -0.12 16 0.03 17 0.42 18 0.65 19 0.56 2 1.51 20 0.39 21 0.1 22 0.06 23 0.5 24 -0.15 25 0.18 26 0.13 27 -0.15 28 -0.15 3 -0.55 34 0.4 35 0.06 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 40 0.5 5 -0.57 6 -0.77 7 -0.77 8 -0.7 9 -0.52 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 14 1 10 acceptor 1 11 acceptor 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 3 11 12 18 cation 4 2 6 7 8 anion 6 11 15 16 18 19 20 rings 6 21 24 25 26 27 28 rings 28 0 0 0 1 0 1 0 1 4