56928002 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 8 8 8 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 2 -1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 4 35 23 23 5 6 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 12 36 13 14 37 38 16 39 40 15 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 1 5 6 24 3 1 9 7 34 10 12 36 1 1 15 13 45 18 17 49 1 1 16 12 46 20 19 52 1 1 21 17 53 22 19 54 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 -4.4701 5.7738 4.2382 -3.1743 -2.2809 -3.3049 -0.8088 -4.2534 -0.002 0.7027 2.4791 0.773 1.6354 3.7818 0.3371 0.2756 -1.0126 -0.7988 -0.4481 -0.2684 -2.0526 -1.8011 4.6794 -2.7907 -2.3441 -2.7055 -2.3205 -3.6715 -0.384 -0.7417 -5.2752 -4.2711 -3.9325 -0.0051 -4.3725 1.2637 1.9071 2.704 0.2556 1.8312 2.1943 1.4743 3.5594 4.3654 0.328 0.393 -0.0684 -1.3848 -1.6722 -0.3659 0.3812 -0.5997 -3.0702 -2.6359 -0.7213 -0.6078 -2.2957 -1.2947 -0.7931 -2.8197 -1.2052 -3.2889 -0.735 0.4063 -1.0302 1.3566 -0.1187 -0.3518 -0.7753 2.7225 1.3918 -0.0975 3.2877 3.5827 1.8574 2.7022 -1.1726 -0.9105 0.303 -1.1348 -3.2644 -3.2186 -0.9055 -2.3004 -2.9424 -4.3825 -2.9152 -1.3587 0.2456 0.6591 -1.3018 -1.9667 0.983 1.4481 0.0993 0.8257 0.5941 -0.1088 -1.8552 3.0508 1.932 1.6826 -0.6832 4.2406 2.6727 4.5537 1.5012 3.0111 0.6617 0.3993 0.4761 0.4728 1.616 0.3628 1.5312 -0.7329 2.7065 2.7197 -1.236 1.5602 -2.1299 -0.8226 -2.5048 1.9339 -2.6712 -2.7346 -0.401 1.0597 -1.6938 -0.6821 0.109 -0.4784 1.6547 2.5701 0.1815 1.3167 0.5706 1.5301 -0.5498 -0.775 -1.7104 3.5965 0.6252 3.6164 -0.34 -1.7623 0.6784 1.2863 -3.0478 -1.6047 -0.314 -1.7193 -2.6297 2.9642 -2.5934 -3.6645 -3.0189 -0.9392 -0.754 1.4194 -1.8344 -0.0569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A70200000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.5509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12035759 4 16081358640144457799 12156800 1 16952777714646811237 18336668 15 17059770147415827994 19777482 4 17170150072568049004 20600515 1 17844273832975728459 23419403 2 18343012328588452848 27425 322 17765152770404907880 3027735 51 17240765021641088226 35225 105 17972292059304469637 469060 322 17274807026796710268 513532 50 17318995519081696735 9981440 41 17341515363790424438 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.45 4.05 3.29 6.33 2.59 -0.49 -8.92 0.32 -2.65 0.42 -0.21 0.59 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.2 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 7 108 99 76 90 92 32 80 67 58 96 93 18 51 82 1 86 105 54 65 44 110 6 28 25 27 48 88 83 56 3 39 22 101 4 35 29 55 102 91 41 113 73 19 87 46 77 34 63 21 50 16 98 13 100 52 15 57 23 94 5 81 30 59 8 84 71 49 43 111 42 78 107 2 10 79 40 69 61 95 109 85 33 72 53 97 68 36 74 103 45 20 47 17 89 14 106 64 37 38 112 11 62 60 9 26 70 104 31 12 75 24 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 7 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe 23 1 0 1 4 4 0 0 1 1