9614472 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 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 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 3 -1 9 1 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 21 22 24 25 25 26 26 27 27 28 29 29 29 30 30 30 32 32 32 33 33 34 34 35 36 22 32 23 9 9 31 8 13 40 19 23 44 20 14 11 24 31 52 35 36 14 17 16 16 18 21 37 18 38 39 22 25 23 24 41 42 43 26 29 27 45 28 46 28 47 48 49 50 51 31 33 34 53 54 55 35 56 36 57 58 59 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 8 -1 6 20 24 23 2 1 10 -1 11 24 29 20 2 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 1.5571 1.1862 4.9489 5.0517 -4.1135 1.7943 1.1349 0.456 4.6298 -2.2806 -3.615 -8.6415 2.3739 3.7577 3.4763 4.3089 1.5414 2.0925 1.9216 -0.0151 4.0651 2.1175 0.8568 -1.5148 2.5041 2.8964 3.2829 3.4792 -2.1025 -5.9174 -4.469 2.3255 -6.8571 -6.3383 -8.1947 -7.6992 5.388 0.4591 1.4334 2.4061 3.4189 5.0354 4.2021 0.7378 2.3972 3.0532 3.7373 4.0856 -2.4839 -1.3402 -2.9004 -3.9338 3.2426 2.5722 1.7282 -6.5698 -5.6598 -8.9671 -8.0799 -3.3313 -1.4568 0.7184 1.2583 1.4489 1.1808 -2.0234 1.0511 1.4557 0.0005 -0.1245 0.1304 2.4133 2.5551 4.8844 3.7908 3.5072 4.7428 -3.1942 -0.1139 6.2057 -3.8264 -1.2978 -0.2125 -3.7169 -4.9811 -4.8717 -5.5037 -0.6076 0.4655 0.6438 -2.3865 0.7055 0.0581 0.5252 -0.0933 3.9041 3.4386 5.5871 0.3937 7.0298 6.3516 6.2706 -1.6976 -3.2821 -5.4796 -5.2798 -6.4029 -1.6313 -0.5685 0.0795 -0.7788 -2.8515 -1.5151 -2.0536 1.0207 -0.1169 0.6982 -0.4021 2.3692 -2.3891 0.6295 -1.4958 1.4931 -0.5381 -0.0888 -0.6036 -0.3323 0.0565 -0.1304 -0.175 -0.1978 -0.0951 0.4813 0.2443 0.039 0.3787 0.0015 -0.9234 0.8445 1.2293 -1.2261 -0.9673 -1.1531 1.3026 -1.0798 0.148 -2.2893 0.3549 0.6366 3.1106 1.3513 -0.9062 1.0384 -1.1182 0.3268 -0.031 0.5626 -0.7131 0.5232 0.3577 1.9284 0.7898 -2.1373 2.2554 -1.9781 0.2051 -2.2375 -3.0731 -2.5859 -0.8346 3.486 2.4957 3.9639 2.3487 -1.7331 1.7807 -2.0863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092B48800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.9549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.217 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18271810176472918300 11297750 10 18043245735152250253 11505856 67 16818289012870713405 12166972 35 18199468754106021107 12788726 201 17326635599854165618 13533116 47 18334582296419764115 14150023 79 18409732901974907535 14565420 104 18339359785668644857 15198563 99 9264747205074718234 15878777 1 12217690319478880494 16096371 109 18409455807944311153 16114785 44 17692811901328596538 19319366 153 18200311142847081861 21049683 118 18053363672805128336 21344244 78 18198049292466792866 21703447 108 18261388902438284809 22311459 1 18411421717354594492 23845131 108 18191868035743065619 249999 5 18409730668692263611 27425 322 18127411365783262644 3627633 1 17618787959714645254 6371380 46 18267313200180652996 6697151 62 18047728435748196575 86090 222 17386016026734792307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.65 17.06 8.79 1.89 53.38 0.33 -0.55 7.41 -2.22 -23.97 -2.75 -0.23 -1.82 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1446.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 13 30 44 18 9 54 22 61 12 48 43 31 29 47 27 71 3 63 68 21 11 28 33 15 14 10 20 32 56 8 38 46 65 62 6 41 34 26 40 42 35 39 2 49 55 45 53 70 50 4 57 52 66 23 64 37 51 25 5 36 17 24 19 16 60 69 67 58 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.36 10 -0.51 11 -0.37 12 -0.62 13 0.1 14 0.13 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.45 21 0.14 22 0.08 23 0.63 24 0.39 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.52 30 0.09 31 0.54 32 0.28 33 -0.15 34 -0.15 35 0.16 36 0.16 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.4 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.46 7 -0.55 8 -0.49 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 15 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 12 30 33 34 35 36 rings 6 13 14 15 16 17 18 rings 6 19 22 25 26 27 28 rings 36 0 0 0 2 2 0 0 1 6