69875265 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 15 8 8 8 8 8 8 8 7 7 7 7 7 7 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 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 26 5 6 7 8 15 18 16 36 17 38 20 44 45 15 22 23 23 24 21 39 40 22 26 25 26 25 42 43 16 19 17 27 18 28 20 29 21 30 31 32 33 34 35 24 37 25 41 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 15 2 9 16 19 1 1 16 3 15 17 27 1 1 17 4 16 18 28 1 1 18 2 17 20 29 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 -3.2345 0.8986 3.2582 2.9623 -1.6596 -3.4172 -3.3513 -4.162 1.0319 0.6708 3.8847 -0.9961 -2.4406 -1.8574 1.739 1.9852 1.7801 0.6858 3.0073 -0.7175 2.6655 -0.1787 1.5024 -0.3841 -1.5671 -2.1058 1.2285 1.5346 0.7637 3.6315 3.6199 -0.8559 -0.8931 2.0526 2.11 3.3124 2.4526 2.7711 4.4101 3.6407 -2.8286 -2.7235 -1.2071 -4.3195 -4.2388 2.2288 1.0822 0.8929 3.0105 2.2355 3.613 1.0999 2.0535 -1.0657 -3.0709 -0.729 -0.8306 -2.7829 -4.6499 0.2523 1.0949 2.5244 2.3705 -0.0475 2.3967 -0.4703 -1.4825 -2.0532 -2.7276 -3.3827 -1.5621 0.8628 3.208 3.1132 0.8515 -0.8131 1.5827 3.3514 -1.3773 0.312 -0.0336 -1.9861 3.9065 -1.4821 -1.0605 -1.1104 -5.1057 -5.0999 3.8925 0.8615 0.1958 0.7223 -1.9727 -0.2977 0.5691 -0.6201 -0.9562 1.3624 -0.4409 -1.3454 2.8749 0.8751 0.6334 -0.745 -0.1209 -1.3899 -0.9272 0.1136 0.6923 -0.4787 2.1185 0.0348 -1.2654 -0.5378 -0.2108 1.1167 -2.1503 -1.7452 0.9153 0.7603 0.1999 -1.1966 -0.984 2.1223 2.6449 -2.2587 -1.7755 0.0282 2.4326 3.8073 1.7878 -0.492 -1.375 -0.8844 -1.299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A364100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 27.3612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 97.079 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18121232123114191477 10759866 29 17822576130363040660 11578080 2 17631743784761926128 12035758 1 18124034525214559682 13140716 1 18410016558600313032 13965767 371 17983034510982383995 14178342 30 17836076780306646809 14787075 74 17263842486813721070 14863182 85 18123187896544042389 15338160 23 17837729596182231688 17093844 170 17687747142617571280 17492 54 17322996293659632958 20905425 154 18050851318663052948 21344244 78 17618755382330358970 23419403 2 17047646606307478722 238 59 18263072241860822141 25222932 49 17027446735396191545 2748010 2 18196677110682659371 6443956 14 17616539458347023485 7832392 63 16973943575495310870 81228 2 17543855336492251410 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 467.95 5.62 5.35 1.72 0.62 1.09 0.79 -2.68 1.55 5.13 -1.43 -1.76 0.51 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 984.432 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 81 20 94 93 108 97 80 54 68 43 46 86 36 56 91 62 42 31 83 73 29 17 28 78 58 85 74 34 10 35 106 21 70 52 110 57 15 30 104 100 8 107 14 96 19 40 4 82 75 45 102 95 101 38 109 98 66 77 59 13 61 76 72 84 103 12 50 79 51 9 87 16 39 89 22 44 65 92 18 32 3 64 99 2 90 33 88 67 47 27 5 71 7 37 41 69 105 49 25 6 24 55 26 23 53 11 48 60 63 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 1.51 10 -0.57 11 -0.99 12 -0.57 13 -0.62 14 -0.9 15 0.54 16 0.28 17 0.28 18 0.28 2 -0.56 20 0.28 21 0.27 22 0.11 23 0.04 24 0.23 25 0.41 26 0.47 3 -0.68 36 0.4 37 0.15 38 0.4 39 0.36 4 -0.68 40 0.36 41 0.15 42 0.4 43 0.4 44 0.5 45 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 0.05 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 19 1 11 cation 1 11 donor 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 13 26 cation 3 9 10 23 cation 3 9 12 22 cation 4 1 6 7 8 anion 5 2 15 16 17 18 rings 5 9 10 22 23 24 rings 6 12 13 22 24 25 26 rings 26 4 4 0 0 0 0 0 1 3