53362053 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 20 20 21 23 23 24 24 25 25 26 17 21 13 22 7 8 11 12 13 39 15 22 43 9 29 30 10 27 28 10 31 32 33 34 12 35 36 37 38 14 16 18 16 17 40 19 19 41 42 21 22 23 24 25 44 26 45 26 46 47 1 1 2 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 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 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 3.9913 -2.3324 4.5563 -6.0966 -2.7647 2.6424 -6.5633 -6.6105 -7.9965 -8.0284 -4.648 -4.2025 -1.9114 -0.4846 1.8136 0.4318 2.2711 -0.0303 1.3394 4.5031 4.5999 3.9192 5.0272 5.2166 5.6314 5.7262 -6.0378 -6.6023 -6.5305 -5.9872 -8.2881 -8.6955 -8.7393 -8.3411 -4.3252 -4.1404 -4.5198 -4.6253 -2.3796 0.0728 -0.7016 1.6709 2.2063 4.9658 5.3074 6.0297 6.1989 1.6467 1.238 -0.2683 -0.5873 1.0282 0.4101 -0.2455 -1.9337 -0.7565 -1.8635 -0.5143 0.9325 1.1767 1.2334 0.8413 0.823 1.3461 1.6942 1.762 -0.6953 -0.0046 -0.1237 -1.994 -0.6239 -2.6035 -1.9181 -2.6931 -2.1898 0.8301 -0.7623 -1.1265 0.0402 -1.6023 -2.8207 -1.0563 -0.9986 1.5421 1.3752 0.9128 0.456 2.0576 2.1693 0.4412 -2.5474 -0.1066 -3.61 -2.3878 0.8973 -1.4158 -2.7889 0.4678 0.8527 -1.7429 -0.8757 0.7171 -0.8794 0.1699 0.5881 0.7414 -0.2469 0.0277 -0.6841 -0.9399 0.5413 1.2568 1.5078 -0.5098 0.6997 -1.7434 -0.6138 1.7971 0.4847 1.6908 0.1692 1.7812 -1.074 -1.654 -1.8676 -0.5988 0.9627 -0.2595 1.4876 -0.2564 -0.1112 1.6502 1.784 -1.9006 2.0292 2.4611 -2.6622 -1.5482 2.7501 0.3974 2.5483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E3D8500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15913321416395917705 10378564 45 14634870838462779696 10693767 8 16515672304779821658 10906281 52 9511460044016148237 11475781 23 13984668095905029692 11796584 16 18117835500216000856 125118 31 9943539513708922835 12596602 18 14908187430458864943 12661589 4 18188772880678558643 12778500 126 11959732643173540366 13533116 47 18272367606986559296 13668630 136 17748823051737213843 13782708 43 18411980261167071789 14216079 64 18409445899971684667 14347332 77 17822570512804358389 15183329 4 16008745801904478461 15188451 53 18409726235953594537 15352257 5 18334293184827898275 15475509 35 18412538799962448306 15510800 12 18341049614829315006 17134984 74 18187091684555400018 18222031 100 18187370956250882813 190975 80 17489299806777785435 19377110 9 14764342743670662541 1979834 28 16128661838359267604 20028762 73 18412825759417859746 2026 5 18188482476502184995 20567600 234 15339114654176125907 20567600 247 17968095274829169410 20775438 99 17096093631332143154 21344244 78 16774077375381677552 21424621 283 11167947974455899621 21521239 73 16805041817563552153 21637258 2 18335138678840682161 21792934 111 16486980553696762353 221357 26 15213296413454673116 23081809 10 18187657881535739165 23522609 53 17972634063071692877 23569914 152 15215795513396549283 29717793 49 16805322193018286748 3383291 50 18060421335498135831 4058900 60 12324514295547775497 4340502 62 15123509211535526524 439807 62 18187643579152127763 465052 167 18202281382106119752 504579 68 15140674761773243789 5104073 3 15984835770238281035 5718773 13 18336542716455765850 59682541 52 15791729681055006178 9689198 14 9799690432957926963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 21.47 2.29 1.8 41.05 0.75 -0.67 17.54 1.62 -1.46 0.77 -2.6 0.08 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.357 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 58 74 37 9 57 25 49 48 54 47 56 59 11 33 24 10 62 68 13 17 45 5 60 16 40 41 55 51 4 72 30 35 38 21 46 39 14 53 20 65 26 23 8 67 36 18 19 71 43 50 1 3 15 63 12 28 31 27 29 44 70 69 52 42 64 66 7 22 6 34 61 73 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 13 0.54 14 0.09 15 0.12 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 15 17 20 21 22 rings 26 0 0 0 0 0 0 0 1 4