41072702 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 8 8 8 8 8 8 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 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 7 1 1 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 25 27 27 27 28 28 29 30 30 30 31 31 31 32 32 32 15 25 18 22 15 17 49 26 31 26 8 10 13 33 9 34 35 11 15 36 12 37 38 12 39 40 41 42 14 43 44 16 17 18 20 19 21 21 23 22 26 24 27 28 45 29 46 30 47 48 50 51 52 29 53 54 55 56 57 32 58 59 60 61 62 1 1 1 1 2 1 1 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 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 8 11 15 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 -4.1645 3.067 -3.2389 1.1036 -0.3492 0.5531 -1.2702 -1.6907 -3.0076 -2.3051 -4.0921 -3.6228 0.0853 1.1549 -3.4677 1.6888 1.635 2.6793 2.6353 1.4712 3.1836 2.331 3.1205 4.1864 -4.6655 0.5554 2.5964 4.1172 4.6475 -5.4098 -1.3192 -2.2081 -1.1939 -0.9249 -1.7633 -2.8283 -2.401 -1.9331 -5.0045 -4.3663 -4.3875 -3.5079 0.3331 -0.0236 2.7614 4.6084 -5.3443 -3.829 1.0867 1.8577 3.5911 2.547 4.4841 5.4221 -4.7483 -6.2387 -5.8073 -0.8044 -1.9215 -2.7149 -1.6136 -2.9618 1.8807 -1.1268 3.0691 2.1194 -3.4504 -3.5303 -0.5214 0.8242 0.6764 -1.112 0.0534 -1.2677 -0.4598 0.05 2.0207 -0.7458 1.3577 -0.2068 1.89 -2.0671 1.1015 -2.247 3.1965 1.6087 3.0956 -3.0583 -3.3745 3.6999 2.9098 2.7734 -4.4377 -4.7216 -1.1585 1.1824 1.5133 0.0388 -0.4431 -2.0872 -0.1133 0.7437 -1.6535 -2.0094 -1.461 0.155 3.8563 1.0044 3.5778 3.7688 3.0527 -3.3955 -3.2968 -4.3277 4.7126 3.3099 2.2741 2.0863 3.682 -5.3544 -4.0624 -3.8079 -5.0772 -5.4752 -1.4238 -1.5388 0.3277 2.4144 -0.7373 1.3791 1.508 0.9661 0.2125 2.436 1.0905 1.6909 2.1565 1.236 -0.2603 0.208 1.4071 -0.6074 0.5763 -0.2644 -0.4634 -1.3223 0.7408 -1.3098 -1.9905 0.2222 -2.2289 -0.1011 -1.1213 -3.2687 -0.3709 -1.563 0.704 0.2719 1.816 -0.664 3.2985 2.7665 0.505 1.8992 2.3743 0.8907 2.5163 3.0574 1.5256 -2.1082 -1.2783 -2.2087 2.1497 -3.036 -2.6792 -1.6935 0.0427 -1.7691 -3.9843 -3.0692 -3.7295 -0.0638 0.4634 -1.8908 -2.411 -1.3183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0272B83E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18055098671872566777 10675989 125 16749881213289371457 11720765 8 17759510085019681388 12788726 201 17686320372083501370 13383661 66 16552826172724601999 13911987 19 17841181001588793840 13965767 371 16009296601005594337 14537116 161 17110422114821505365 15219462 58 17531536467658909218 16708801 149 13626329324336503661 17899979 129 18192146001927350325 17980427 26 17241307158578060778 21641784 216 17545054048446666462 21857420 4 16892270206701151677 23559900 14 18191861228430943657 238 59 18341326687358460875 376196 1 17968370144388908057 4066623 53 15959178374615793173 44802255 64 17831327217531133284 46194498 28 18338245877341712385 469060 322 17616831254145957963 57527452 28 16911122532230390551 5951187 136 17752467777669265901 6608658 132 16963525698855195108 7399639 24 18189918533371655843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.35 9.17 6.27 2.55 3.57 4.3 -0.53 -11.23 -5.28 2 -3.79 2.39 -0.51 3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1332.776 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 18 24 15 19 25 33 22 23 14 9 7 13 34 17 11 32 31 2 29 21 26 27 4 3 30 10 5 6 8 20 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 0.5 13 0.65 14 -0.14 15 0.66 17 0.08 18 0.14 2 -0.28 20 -0.09 22 -0.04 23 -0.15 24 -0.15 25 0.28 26 0.81 27 0.18 28 -0.15 29 -0.15 3 -0.57 31 0.28 33 0.45 4 -0.53 45 0.15 46 0.15 49 0.45 5 -0.43 53 0.15 54 0.15 6 -0.57 7 -0.96 8 0.5 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 5 2 16 18 20 22 rings 6 14 16 17 18 19 21 rings 6 19 21 23 24 28 29 rings 6 7 8 9 10 11 12 rings 32 1 1 0 0 0 0 0 1 2