4484099 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 8 8 8 8 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 24 25 26 26 27 27 28 29 29 29 11 17 21 29 23 30 6 23 55 30 56 8 9 10 31 12 32 33 11 13 34 35 36 14 37 38 39 15 40 16 41 16 42 43 23 44 45 19 20 24 22 26 21 46 25 25 47 27 48 49 28 50 28 51 52 30 53 54 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 7 8 9 10 31 3 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 -4.3472 3.0984 -1.6893 0.4384 -1.3862 -0.0313 -4.5714 -4.0024 -5.6524 -5.041 -5.498 -3.3942 -6.8267 -6.518 -7.8465 -7.6922 -3.6007 6.0375 6.6898 4.8283 4.2703 6.1137 -2.1323 6.6131 4.912 7.899 7.8152 8.4569 2.2557 0.8016 -3.7218 -3.2227 -4.7787 -5.8308 -4.2072 -5.4293 -4.1495 -2.9375 -2.6158 -6.9703 -6.4155 -8.7609 -8.487 -3.9588 -3.6961 4.3137 6.6012 6.1289 4.5261 8.4179 8.2499 9.3926 2.3447 2.5125 -1.7782 0.2952 -0.777 -1.1872 -0.8439 -1.0155 -2.5344 -2.5989 2.0488 2.8689 1.0903 3.0317 -0.2792 1.9878 1.578 -1.1609 0.6961 -0.6732 -1.6988 0.8922 0.0883 0.4484 -0.7708 -1.136 -1.6252 2.1167 -1.5615 0.5322 2.5421 1.7514 -2.0088 -1.8016 1.5064 3.5457 3.5012 3.7001 3.6554 2.4898 1.3594 2.6106 1.3385 2.64 -2.2292 1.0757 -1.3594 -2.7139 -1.4921 1.0549 -1.7727 2.751 -2.5292 -0.0695 3.4912 2.0831 -1.7597 -3.0612 -3.173 -3.2451 1.0197 -1.1153 1.4496 -1.5429 -0.1146 0.0907 0.6168 -0.5726 0.24 1.7095 0.4556 -1.6571 -0.3337 0.0976 -0.6918 -0.4762 0.2541 -0.3885 0.5765 -0.9482 -0.5626 0.9529 0.6117 -0.7648 0.3862 1.1361 -0.1985 0.75 -0.3085 -0.6719 1.0504 -0.2012 -1.0197 1.3501 2.0503 2.5791 -2.1384 -2.433 -1.2438 -0.5119 0.267 -1.1383 -0.7533 0.4598 -0.8199 -1.6914 1.6883 -1.5044 0.693 1.8794 -0.4984 1.1906 0.7574 -0.4745 -0.7986 0.8014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00446C0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.406 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259704510484782542 10280341 67 17823127935984586317 10554248 39 17274549724571603542 10939801 23 18261959656489980924 11135609 201 18411692201747241590 11387372 6 10807922770582194037 11991303 11 16845285085754969063 13911987 19 17418097603059697359 14347424 109 18259980454076970242 15183329 4 18259709977724955688 15274700 208 17273967125501895888 15289351 153 18341611474293202594 15320295 40 16443062807929537157 15419008 145 18041830732839451128 15604295 49 18128530660848536040 16989713 51 17273407503610292855 17686467 74 18261672679744313003 20105231 36 11959729396041095565 20982279 24 12534755290599339613 22122407 14 18263374740681243592 24204213 133 17973996264349350010 2748736 6 18342740680723236144 3103668 31 15839843347735183311 312425 54 17022902389340581010 3918712 181 18409443653245106161 393628 179 18272644688486396480 44249763 50 17489010660968943862 54039377 194 8070037670928934568 5470011 282 11671779386659309746 6371009 1 18333456443493798773 99344 41 18335420145148674933 999808 66 10809341152617159514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.95 29.36 3.3 1.25 18.88 1.05 0.03 16.59 2.87 -0.95 0.11 -0.16 0.4 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 80 25 128 81 5 67 97 3 108 111 49 118 79 26 89 58 95 16 103 40 74 56 102 127 123 90 28 66 107 20 84 29 57 14 24 42 38 117 72 92 7 41 45 6 35 115 4 19 87 82 101 126 50 54 120 105 43 2 113 65 75 91 39 99 121 51 94 53 18 62 34 12 93 109 104 31 52 46 122 88 69 76 125 100 73 47 59 23 13 119 10 110 61 64 21 30 98 11 68 44 112 32 60 106 124 83 63 86 78 33 37 96 8 27 114 48 36 85 15 55 116 70 77 9 71 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.36 11 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.34 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.34 3 -0.57 30 0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 55 0.37 56 0.37 6 -0.43 7 0.14 9 -0.14 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 11 1 1 acceptor 1 10 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 18 19 20 21 22 25 rings 6 18 19 24 26 27 28 rings 6 9 11 13 14 15 16 rings 30 1 0 1 0 0 0 0 1 4