91706 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 8 8 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 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 31 32 32 32 19 25 65 9 11 24 10 20 41 14 19 47 8 16 21 22 10 11 12 10 17 15 19 33 18 13 20 14 34 35 25 36 26 27 37 23 38 39 18 40 42 43 44 45 46 29 48 28 49 50 51 52 53 54 55 56 57 58 59 60 61 30 62 63 64 31 32 66 67 68 69 70 71 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 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 8 16 21 22 1 1 9 3 15 19 33 1 1 14 5 13 25 36 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 -1.9706 -5.0048 -2.4307 1.1741 -3.654 3.2426 -0.5185 1.7613 -2.9624 0.8767 -1.066 -1.0516 -2.4736 -3.1922 -2.3011 3.8196 1.2223 -0.152 -2.8126 0.0303 4.0795 3.6089 3.6066 -3.0686 -4.3805 -2.8974 -2.4448 4.2643 4.2495 3.7187 4.4291 2.2981 -4.0415 -3.0331 -2.4574 -2.5004 -1.2295 4.9015 3.396 1.828 2.0987 -0.491 0.0753 3.8424 5.1559 3.9027 -4.4286 3.2949 4.06 2.5432 -2.9557 -4.1455 -2.6631 -4.0532 -5.1177 -2.4623 -2.71 -3.9809 -3.4877 -2.1575 -1.8271 5.3023 4.4289 4.6049 -5.7552 3.9031 5.4544 4.4775 2.2613 1.6783 1.8295 -1.5242 -3.0772 1.6375 -0.2627 -0.8645 1.4047 0.7142 1.4655 0.6812 0.6714 1.5846 -0.1919 -0.4656 -1.5238 0.8177 -0.0169 2.3496 2.4057 -0.7149 -0.7814 2.4314 1.7573 -0.398 2.9461 -2.1239 -0.1822 2.244 -1.7138 1.0133 -2.942 -4.2246 -3.1169 0.8571 0.4793 -0.8068 -2.325 0.59 -0.0317 -0.8084 3.0244 -0.5131 3.1518 -1.5088 3.4651 2.296 2.3489 -0.2154 2.7507 0.3414 -0.4134 3.3493 2.8659 3.6858 -2.6282 -1.357 -0.0415 -1.2225 -0.0473 2.5781 2.2744 2.9921 -1.6415 1.4091 0.0116 -3.4482 -4.7573 -4.0421 -4.8723 -3.8554 -3.4853 -2.2112 -1.1553 1.4249 -0.3554 2.0771 0.3137 0.5572 0.9687 0.379 -1.3583 1.1147 -0.0302 1.9724 2.3822 1.522 -2.7257 0.1556 -0.5442 -0.7434 -0.78 2.5997 -0.2877 2.0243 -1.3189 -0.2745 2.2658 -3.7151 -3.2542 -1.6336 2.9352 -1.5509 -1.8801 -1.0849 -1.476 2.3865 3.4265 1.2335 -2.6633 0.3544 0.7822 -1.139 2.393 -1.4486 3.3985 -0.0036 -0.1222 -1.3643 0.4201 2.3481 -1.9865 -1.5764 0.7391 -0.4581 -0.9678 3.1807 2.5278 -4.7112 -3.4389 -3.808 -3.2067 -4.3127 -2.7788 -1.955 3.9295 2.7286 1.9196 -2.6789 -2.2183 -0.999 -0.2761 -1.9093 -0.6948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001663A00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.8782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.197 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17970370143018456578 10764073 3 17768845012265464905 10928967 22 17487066561661319654 11578080 2 17130683038243830992 12156800 1 16877939434491412087 12160290 23 17385731257497261137 12293681 25 18337665322370131310 12788726 201 16226053335541731915 13135754 10 18336283275135900801 13583140 156 17346888844445296600 14659021 117 17257093663284359766 1813 80 17169282631482924395 19315092 285 16053738938319820244 20511986 3 16487252200827996019 20681651 13 16773218682659786829 20775530 9 17773323327468466974 21285901 2 17969512686739946291 21641784 216 16443352009246730463 22182313 1 18410289203245173090 22907989 373 15864367860118684505 23559900 14 18339641127891798460 4394409 98 16813192256880263498 469060 322 17982720067826302191 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.86 9.33 3.94 3.59 3.06 3.03 0.65 5.07 0.03 3.36 1.31 -2.87 0.38 5.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 40 22 14 16 50 7 49 30 27 36 24 1 15 39 51 52 43 37 5 8 48 13 41 29 28 19 23 45 42 11 38 25 26 18 34 33 9 10 20 17 31 21 46 12 3 32 47 4 44 35 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 -0.15 11 0.1 12 -0.18 13 0.18 14 0.3 17 -0.15 18 -0.15 19 0.57 2 -0.68 20 -0.3 22 -0.29 23 0.14 24 0.37 25 0.28 28 -0.29 29 -0.3 3 -0.84 30 -0.28 31 0.14 32 0.14 4 0.03 40 0.15 41 0.27 42 0.15 43 0.15 47 0.37 48 0.15 5 -0.73 6 0.28 62 0.15 63 0.15 64 0.15 65 0.4 8 -0.14 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 donor 3 15 26 27 hydrophobe 3 30 31 32 hydrophobe 5 4 7 10 12 20 rings 5 6 16 22 23 28 hydrophobe 6 7 8 10 11 17 18 rings 32 3 3 0 0 0 0 0 1 2