71492033 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 19 19 20 20 22 22 22 10 18 8 21 16 22 18 21 7 8 23 24 13 25 26 27 28 10 11 14 15 12 29 18 19 30 31 32 17 33 16 34 17 35 20 36 21 37 38 39 40 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 19 12 36 20 37 21 2 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 -2.6071 4.1368 -6.4092 -0.8078 3.6685 6.3012 7.8097 5.5391 -2.401 -3.1718 -1.0058 -0.4574 8.5685 -2.9936 -4.515 -5.0991 -4.3402 -1.2735 0.9297 1.9287 3.3252 -7.126 5.9691 6.0399 8.1317 8.0674 5.8354 5.7472 -0.4288 8.2924 9.6466 8.3585 -2.4204 -5.0442 -4.7928 1.1214 1.7537 -6.7128 -7.1866 -8.1509 -1.5463 0.1736 1.3413 -2.9371 -1.7336 1.1021 0.9477 -0.0216 0.5917 -0.333 0.2818 -0.8713 2.0477 1.7858 -0.1006 1.0925 2.0342 -1.8713 -1.1628 -0.3956 -0.7622 0.337 2.0674 1.1159 -0.0252 0.9724 -0.9904 -0.0144 1.0212 3.0343 1.9186 2.0274 2.5319 -0.8742 2.9661 -2.0778 0.5044 0.1865 -0.5973 0.7005 -0.6222 -0.0478 -0.3279 -0.7734 1.1694 -0.5244 -0.3524 0.1636 0.5054 -0.1878 0.7706 0.3607 -1.0771 0.923 -0.4762 -0.057 0.6414 -0.3827 0.6331 0.1918 0.5145 -1.0449 -0.1223 -1.59 -0.7416 0.7128 -0.2554 1.24 1.3193 -0.6913 -0.9395 -2.1513 1.4677 -1.0212 0.97 1.1872 -0.389 -2.0481 -0.4764 -1.1726 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442E1C100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.5505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14273460297424849020 10411042 1 17837488923311046647 10429389 143 17603576401777454125 106641 1 17603873312702712433 10730089 173 18343303669357801560 12236239 1 18333728000816172050 12390115 104 17417255312938925657 12596602 18 17821447941380872859 12760667 363 9439401315547938369 13288520 33 9799692592914968147 13668630 136 13901905613814981196 13685833 64 12031786968361547560 14257110 125 18410855451765197474 15048467 5 18333449846397469372 15064981 194 18267600180477099368 15183329 4 18060143120332010800 15575132 122 18263078829924273309 15716309 27 9223229646389710416 15778101 99 18334016129409296130 17780758 139 7997697471858011142 18335252 98 18409454704459781099 19427546 20 18338796839820585815 19784866 240 12391510901548982338 20281389 69 17894909607973760076 20526848 3 18260833709264391324 21033648 29 16081645578440946935 21150785 3 18201718457257857477 21267235 1 17917419961775532247 21298829 104 18334581209113225676 21781055 127 17416973833414475394 22224240 67 15719392841033227922 2297311 6 16558747902097215945 23035841 295 9295285049551309653 23198884 109 18131073727599097236 23559900 14 17775277305189940432 3004659 81 18200592472312096650 335352 9 18201710757689783909 3472631 163 18410859880293101036 34797466 226 16486964124792753424 351380 3 10663818568425617148 4073 2 18040439914812484738 543368 44 18335422369704006504 5486654 2 18130499765729428119 9953998 17 13407078132565368796 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 423.4 21.04 2.2 0.97 33.27 0.52 0 -15.65 7.36 -0.01 0.16 -0.05 -0.04 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 887.148 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 239.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 13 2 44 75 36 21 26 15 9 52 39 47 74 77 45 62 34 20 49 58 53 70 65 32 7 11 67 59 17 42 16 5 56 33 3 64 48 14 69 55 37 12 19 54 68 24 57 73 41 28 31 6 4 50 63 51 66 10 35 40 60 29 23 18 25 76 30 22 61 27 8 71 72 46 43 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.23 10 0.08 11 -0.18 12 0.01 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.71 19 -0.15 2 -0.43 20 -0.14 21 0.71 22 0.28 29 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 8 0.28 9 0.03 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 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 1 9 10 11 12 18 rings 6 9 10 14 15 16 17 rings 22 0 0 0 1 1 0 0 1 1