70697492 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 22 23 23 24 25 26 26 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 15 19 27 10 68 36 69 11 19 41 15 20 52 14 56 57 24 25 58 27 65 12 15 37 13 38 39 17 18 40 16 19 42 21 43 44 45 46 47 48 49 50 22 27 51 23 25 26 53 54 24 28 29 55 31 32 30 59 33 60 33 61 34 62 35 63 64 36 66 36 67 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 11 6 12 15 37 1 1 14 8 16 19 42 1 1 20 7 22 27 51 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -0.613 -1.3213 2.2338 2.1705 3.8876 -2.4609 0.7782 -3.9999 -2.6271 2.1021 -1.573 -2.285 -3.4797 -3.3114 -0.4445 -2.6567 -4.1822 -3.003 -2.2567 2.018 -2.3626 3.2315 -1.093 -1.2868 -3.2855 3.407 2.1433 0.2066 -0.2417 1.2616 4.1826 2.7931 1.0386 4.3444 2.9548 3.7305 -1.143 -1.556 -2.6453 -4.2197 -3.214 -4.0519 -1.7405 -3.3322 -3.502 -5.0421 -4.5473 -2.1814 -3.8194 -2.6673 1.9497 0.8022 4.1466 3.1653 -4.3511 -4.7165 -4.4923 -3.0615 0.3997 -0.4143 2.266 4.6629 2.1854 1.8727 2.143 4.9482 2.4703 1.2239 3.3941 -0.7785 0.2946 -4.0082 -3.1102 2.8471 -0.7796 -2.0323 1.3894 3.3365 -2.2258 -1.9089 -3.1641 -3.6314 1.3443 -1.5117 2.7028 -4.8515 -3.9547 0.2467 -1.7668 2.9104 -1.8395 2.8022 3.0742 3.2399 -0.5898 -2.801 2.498 3.0572 2.4773 0.4642 -0.4887 2.7529 1.6191 0.666 1.7199 -2.0961 -3.9808 -2.9745 -2.824 -0.7035 1.1023 2.838 3.5149 -5.7074 -5.1464 -4.6305 -4.679 -4.3822 -3.0576 -0.7654 -2.6877 -1.9945 -2.7136 3.4138 2.1142 0.5101 3.5667 2.2779 3.2713 2.2446 0.3989 -1.3023 2.7307 -1.2357 2.4374 0.7326 -3.217 2.7454 -1.3829 2.3443 -1.6017 -4.1477 3.335 0.6335 -0.0102 2.7355 -2.475 -3.0631 0.5356 0.0152 0.8714 1.445 -0.4108 1.1545 0.2742 2.2901 1.547 -0.7038 -0.3128 0.2301 -0.946 -2.302 -1.2785 1.0581 -1.8149 -0.4943 -3.2326 -1.4138 0.575 2.3064 -2.7614 1.3402 3.0718 2.5887 1.5257 -0.074 -1.0055 0.9314 -0.0439 0.6742 1.7427 1.4592 0.2078 0.8848 -0.7342 2.2812 2.883 2.8186 -1.1472 0.7658 -0.3579 0.8922 -1.2232 2.7163 2.8902 -3.358 0.5517 -4.2819 -1.0733 -0.3977 2.6936 -3.4581 -3.2759 0.9577 4.0423 -4.3423 4.167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C21400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.3435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.215 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16085080491537149532 11763715 3 17748547052195570010 12156800 1 17841183191652525041 133893 2 17171253016006225395 13726171 33 16812683256179794580 19309040 13 16916790634571438384 20764821 26 17187568239717627376 21033648 29 18051985726931771105 238 59 17697285475135324824 3187 122 18265323100622943635 469060 322 17678434550051060432 474144 1 17396701359700476123 484985 159 16450320619475303306 57527306 92 17759522570790245784 86090 222 17978800004315496901 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.61 7.65 6.76 3.98 0.78 0.68 -1.19 -4.58 6.74 -6.03 -4.67 3.06 0.16 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1445.29 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.2 Conformer RMSD 7 2012.11.26 1.6 Diverse Conformer ID List 6 2012.11.26 1 49 101 3 73 100 88 110 108 4 39 37 82 96 99 62 30 57 61 10 55 83 5 119 118 71 86 76 9 46 117 90 85 40 121 52 81 75 14 24 48 107 116 89 26 70 79 106 60 68 115 65 64 97 44 35 102 13 80 104 11 94 105 66 91 103 84 112 19 50 53 33 98 120 74 58 77 111 92 95 27 36 21 23 28 113 109 87 2 41 12 63 7 56 15 54 25 47 34 43 72 31 51 67 42 59 114 29 38 78 32 45 17 93 69 20 22 6 18 8 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 -0.39 11 0.36 14 0.33 15 0.57 16 0.18 19 0.57 2 -0.57 20 0.36 21 -0.18 22 0.14 24 -0.15 25 -0.3 26 -0.14 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 4 -0.44 41 0.37 5 -0.53 52 0.37 55 0.15 56 0.36 57 0.36 58 0.27 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.4 69 0.45 7 -0.73 8 -0.99 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 13 17 18 hydrophobe 5 9 21 23 24 25 rings 6 23 24 28 29 30 33 rings 6 26 31 32 34 35 36 rings 36 3 3 0 0 0 0 0 1 32