5893 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 70 71 72 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 18 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 12 13 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 32 32 33 33 34 35 36 36 37 37 38 39 39 40 40 41 43 9 11 12 14 10 11 13 15 26 27 30 31 24 57 25 58 28 59 29 60 32 33 67 68 44 27 34 35 31 36 37 35 38 34 43 42 43 42 69 70 44 71 72 25 26 45 27 46 32 47 48 29 30 49 31 50 33 51 52 53 54 55 56 38 61 39 62 40 63 42 41 44 41 64 65 66 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 24 5 25 26 45 1 1 25 6 27 24 46 2 1 26 3 24 32 47 1 1 27 3 17 25 48 1 1 28 7 29 30 49 1 1 29 8 31 28 50 2 1 30 4 28 33 51 1 1 31 4 18 29 52 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 70 71 72 3.972 3.9365 -0.8734 1.1724 -0.0595 -1.3874 -1.3477 -2.3038 2.7195 2.9233 3.4967 3.9602 3.3949 5.2844 5.3972 3.1236 -2.5662 0.3738 -3.2225 -4.5533 -6.2813 -5.975 3.4537 0.3521 -0.7618 0.4469 -1.707 -0.7287 -0.9806 0.7855 0.0278 1.4277 1.5304 -3.8346 -2.2435 1.3684 -0.3207 -4.2231 1.7125 -0.0203 1.008 -5.499 -5.7674 2.7893 1.2762 -0.3674 0.7146 -2.3674 -1.117 -0.7649 1.0964 -0.3456 1.444 1.1281 1.225 1.3145 0.6598 -2.1154 -1.1282 -2.899 -1.2851 1.8417 -1.112 -0.5781 1.2422 -6.4207 4.7119 2.4862 -6.9059 -5.393 4.2134 3.2469 -2.2332 0.0802 -3.4 3.1315 -3.3585 -1.0072 3.4017 2.5702 -2.7849 1.3407 -0.7784 -3.1308 -0.8181 -2.2275 0.4202 0.707 -1.7528 2.9789 -0.7712 -1.4157 -0.2207 0.4947 0.3348 -2.534 -1.5678 -3.3924 -2.4672 2.2456 2.2166 2.4146 3.2369 -2.8387 1.0872 -1.3006 -1.4116 2.1254 3.6082 -0.6948 1.8649 3.3864 2.5044 -0.1409 -0.8439 0.9409 -2.0315 -0.7579 -4.4265 -3.0443 1.3686 1.222 3.0322 4.2666 -3.4824 -1.84 0.5158 0.5006 -3.9895 -0.4442 3.4147 1.9519 -1.6443 1.6677 4.2791 3.8903 2.3304 -0.8889 -3.0569 -1.1854 0.8888 0.5554 -0.3114 0.4714 0.6723 2.4901 -0.0447 1.1767 -2.9829 -2.6774 2.8646 0.4611 -0.1913 2.453 1.1931 2.0183 3.7215 -0.0566 2.5479 -4.1967 0.1823 -1.1111 2.0732 -1.1737 0.0679 2.331 -1.9582 -1.8927 -1.5411 -0.6352 -0.759 2.3004 0.8061 2.3715 0.3096 0.3888 2.3979 -0.0468 1.469 -1.3896 -2.069 1.1372 -2.7084 -3.4054 -3.7239 1.1712 -1.0199 -3.0212 -2.1907 -0.9169 -0.8809 -1.4178 2.8254 0.4019 3.2217 0.3754 1.2749 0.722 3.2791 1.5007 -3.1568 -2.364 3.8119 0.9179 1.9129 -0.5371 -1.7574 -4.1874 -4.7706 -1.8847 2.6441 3.6922 2.3313 3.1556 -2.1483 -0.9768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000170500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17060339647205074894 12156800 1 17700441107840101244 12422481 6 18340762633830540521 150020 26 18191014815131147619 20764821 26 17770745015318221466 25265897 201 16915115146570774406 27425 322 16522750127864739285 35225 105 18126268758775014708 469060 322 17677609753337313154 5080951 261 17614791407105731152 5081480 168 17532630490576539981 513532 50 17131841992271035287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 796.16 9.68 5.24 4.49 9.64 1.76 0.44 -5.95 -4.4 -2.81 2.38 -3.36 2.46 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1686.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.3 Conformer RMSD 7 2009.12.11 2 Diverse Conformer ID List 6 2012.02.08 1 83 115 2 116 80 5 114 93 17 82 105 3 90 14 84 47 7 39 73 71 107 4 41 49 12 94 36 87 58 95 44 63 6 69 109 112 61 56 81 10 113 43 67 13 40 86 99 62 35 19 89 51 108 75 101 111 28 38 70 55 33 68 11 74 9 104 34 45 98 92 60 53 76 96 106 103 22 30 54 88 23 59 77 72 18 91 46 15 78 27 110 26 8 79 102 66 42 37 29 21 52 64 57 48 100 16 65 85 25 50 97 32 24 20 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 1.51 10 -0.55 11 -0.54 12 -0.77 13 -0.77 14 -0.7 15 -0.7 16 -0.57 17 0.05 18 -0.21 19 -0.57 2 1.51 20 -0.57 21 -0.62 22 -0.9 23 -0.8 24 0.28 25 0.28 26 0.28 27 0.54 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.77 32 0.28 33 0.28 34 0.11 35 0.04 36 0.21 37 0.21 38 0.23 39 0.09 4 -0.56 40 -0.15 41 -0.15 42 0.41 43 0.47 44 0.54 5 -0.68 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 68 0.5 69 0.4 7 -0.68 70 0.4 71 0.37 72 0.37 8 -0.68 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 26 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 22 cation 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 17 19 35 cation 3 17 20 34 cation 3 20 21 43 cation 5 17 19 34 35 38 rings 5 3 24 25 26 27 rings 5 4 28 29 30 31 rings 6 18 36 37 39 40 41 rings 6 20 21 34 38 42 43 rings 44 8 8 0 0 0 0 0 1 6