3358247 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 17 17 18 19 19 20 20 22 22 23 24 24 25 25 26 26 27 13 21 9 13 39 12 14 42 17 21 45 16 18 8 10 11 28 9 29 30 31 32 33 34 35 36 37 38 13 40 41 15 19 16 20 21 18 24 25 22 43 23 44 23 46 47 26 48 27 49 27 50 51 2 2 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 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 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 2.1593 -2.666 3.8942 0.264 -2.809 -2.4678 6.6935 5.5004 4.9861 6.3329 7.8603 1.6327 2.557 -0.8226 -2.1441 -2.4145 -2.8475 -2.6891 -0.6195 -3.2227 -2.6324 -1.6981 -2.9997 -3.0542 -2.7411 -3.1039 -2.9481 7.0078 4.6797 5.7882 5.7673 4.6542 5.4712 7.1713 6.0924 7.6627 8.0889 8.7615 4.1201 1.9019 1.7974 0.0817 0.3757 -4.2415 -2.9451 -1.5252 -3.8395 -3.1791 -2.6186 -3.2648 -2.9866 -0.3616 0.7758 1.1727 1.4969 -1.4013 -0.4156 -1.327 -0.3666 0.2687 -2.56 -0.5854 1.9465 0.7829 2.3265 1.8407 0.4112 -2.2873 -1.7794 3.6933 2.6914 -0.0463 4.544 4.043 -3.6508 -2.663 -4.5212 -4.0281 -1.6607 -0.907 0.4311 0.8595 -0.5003 -3.0792 -3.2648 -2.3036 -0.3437 0.3431 -1.2083 2.1451 2.3587 2.7045 0.5171 4.129 2.3126 -1.7694 5.5966 4.7054 -4.0418 -2.2934 -5.5832 -4.7066 -0.5102 -2.4255 -0.3015 -0.0326 -1.6899 0.912 0.5812 0.7579 -0.5318 -0.2485 -0.0768 -0.0256 -0.309 0.2045 0.1881 -0.0876 -0.6106 0.6786 0.4715 0.43 -1.5211 0.7135 0.6928 -0.8301 1.7615 0.2571 1.552 1.5779 1.2474 1.4559 -1.0186 -1.2364 0.1837 -0.269 -1.285 -1.1259 0.457 -0.0543 -0.1126 0.9539 -0.8002 -0.2184 0.4978 0.4161 -2.6268 0.918 0.8811 -1.8361 2.7768 0.0962 2.3993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00333E2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18337096939916167922 10928967 22 17982460587699296758 11036077 51 18266179439702624897 12107183 9 17981913018582905755 12788726 201 18340473488031514009 12969540 37 17255969390520476707 14150023 24 17979074877675247113 14659021 117 18339911658732319072 14844126 61 18410015424696837473 14866123 147 18411423921347609091 15250474 111 18261663763429253610 15439362 3 17183342820891601525 15728490 83 18333455348072111698 18927931 339 18272091595767151948 20775530 9 17969213606792834570 21133410 171 17617038885908677994 21133410 52 16545500196111576604 21133410 58 17693924598908204615 23466295 7 18334859463043097521 3383291 50 18339925922672091611 395649 100 18335420146229921034 4073 2 18339924815135076898 445580 42 18408604742667399264 44802255 64 17604988109459998309 484985 159 18407759240006580419 508706 21 18272375218259445062 5309563 4 18124319573166294655 5364581 5 18129645492503292408 58260988 521 18113912524955226825 58260988 647 17910374415445094063 613672 6 18051106366790452674 6431902 208 18410009979485992182 70251023 43 17834106825337597059 7970288 3 18123190375036077890 9981440 41 17988359243927101751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.98 13.67 6.51 1.36 43.05 0.2 0.35 9.47 -0.51 -10.45 -2.19 -1.56 0.7 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 48 15 19 29 62 61 55 35 20 45 67 26 37 4 30 54 12 70 56 47 39 6 16 11 69 13 21 34 49 8 68 52 14 51 71 38 57 22 59 10 27 24 65 7 5 64 33 41 50 40 60 32 18 31 43 28 2 9 44 17 66 23 58 36 63 25 53 42 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 12 0.43 13 0.57 14 0.1 15 0.09 16 0.36 17 0.12 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.73 39 0.37 4 -0.87 42 0.4 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.63 9 0.3 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 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 3 7 10 11 hydrophobe 6 14 15 19 20 22 23 rings 6 17 18 24 25 26 27 rings 6 5 6 16 17 18 21 rings 27 0 0 0 0 0 0 0 1 12