60156649 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 16 8 8 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 5 6 7 10 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 19 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 31 31 8 9 11 23 20 24 21 25 18 19 20 21 13 14 19 18 39 13 15 16 32 33 34 17 18 35 20 21 36 17 37 38 22 40 41 42 26 27 43 44 45 46 47 48 28 49 29 50 30 51 30 52 31 53 54 55 2 2 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 13 15 16 32 1 1 14 10 17 18 35 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 -3.4212 5.5516 2.6122 -0.4816 0.4955 4.9201 3.2586 -3.0118 -4.4222 0.7432 -2.0367 3.0496 1.8383 0.267 4.0411 2.6251 1.366 -0.747 0.1551 4.868 3.2795 -0.9576 -4.0063 6.3861 1.8353 -4.9124 -3.5599 -5.3723 -4.0197 -4.926 -5.4176 3.516 1.3988 2.1501 -0.1724 4.7702 3.373 1.1288 -2.1549 -1.3264 -0.5885 -1.7923 6.8708 7.1587 5.7824 1.2674 1.1323 2.4967 -5.2672 -2.851 -6.078 -3.665 -6.3246 -4.6623 -5.6441 -1.9412 1.1434 -2.0652 -1.3981 2.9387 1.4602 -0.3631 -2.7965 -2.3906 0.6269 -1.4092 -0.1759 0.6116 -0.6809 -0.421 -1.4722 -1.6948 -1.1925 1.8495 0.8326 -0.9152 1.8017 -0.4179 2.3039 -2.6425 0.3627 0.0051 1.5662 1.2087 1.9893 3.2763 0.4035 0.222 1.6372 -0.5699 -1.2056 -2.2429 -2.6499 -1.2577 2.817 1.408 1.2035 2.4371 2.1662 3.1905 -3.4792 -1.91 -3.0204 0.0568 -0.5851 2.1659 1.5274 3.1042 3.7361 3.9988 -0.4792 -0.5605 1.2479 0.4287 -1.1223 1.6316 2.6598 0.618 -1.4273 -1.2482 -1.3308 -0.787 -0.2695 -1.7281 0.3499 -1.4207 -1.8223 -0.7503 -1.5911 0.5826 1.568 -2.6094 0.1998 -0.4856 2.3025 -0.5181 1.4518 0.0162 1.986 1.2683 1.8394 -1.5945 0.6518 -0.0411 -2.7221 0.1024 -1.5858 -2.2846 -2.3408 -2.787 -3.5596 -2.2403 -1.4564 0.2769 -0.2699 1.887 2.7106 3.0875 -1.4981 2.0254 -0.5526 2.9626 2.4273 2.4858 1.0479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395EAE900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.8386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18341619252969722484 10906281 52 18042703843718711164 11578080 2 17703525315054453855 12422481 6 18115865204995417565 12553582 1 17676212359409409022 12596602 18 18409448106978213651 12633257 1 18338509755600138553 13583140 156 17822584875765547683 13965767 371 18265338309228732135 14068700 675 17756420826761057595 14251751 18 12251901499186245896 14251764 30 11963975701205235265 14341114 328 18187640349610644382 14347329 18 17417816118975522986 14765038 42 18186811300405196596 14790565 3 17897169233202385700 14840074 17 18040719160035906188 14951699 99 18412554201472831484 15183329 4 13039194719098147300 1601671 61 18343586265489807812 17980427 23 18343024440870591813 20511986 3 18409438172993105793 20775438 99 10373856418104576464 21033648 29 17489583480540706275 2132832 1 18196925798527541695 21421861 104 17822569392002510354 22393880 68 15051440614002324303 23559900 14 17488189188112037518 23569914 2 16269069468979159216 341906 21 17988635281681112483 392239 28 17677037058266588608 6086070 43 15841541951766205694 7970288 3 11387242295867263153 9849439 229 17913498939775617721 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 584.9 13.24 3.26 2.43 0.04 0.43 -0.43 8.54 -4.93 1.89 -0.25 -0.41 0.02 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.73 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 110 121 100 134 36 102 82 113 91 49 135 66 103 81 77 89 101 19 87 60 54 24 34 106 55 98 51 39 80 38 57 97 85 45 122 119 117 92 83 94 128 65 93 124 8 75 107 27 133 37 62 43 52 132 105 109 69 64 78 127 131 79 46 108 130 25 11 70 86 76 114 112 23 118 61 9 126 10 42 18 129 67 20 111 58 73 59 120 41 44 88 21 48 115 6 26 14 56 99 90 13 5 84 40 28 12 123 71 3 32 15 116 7 63 33 31 74 35 95 47 50 4 30 72 125 29 96 16 2 53 68 22 104 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.45 10 -0.66 11 -0.79 12 0.14 13 0.3 14 0.5 15 0.12 16 -0.29 17 -0.29 18 0.75 19 0.57 2 -0.43 20 0.66 21 0.66 22 0.06 23 -0.01 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.14 31 0.14 37 0.15 38 0.15 39 0.42 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.65 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 11 donor 1 15 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 12 13 14 16 17 rings 6 23 26 27 28 29 30 rings 31 2 2 0 0 0 0 0 1 2