20906170 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 8 8 8 8 8 7 7 7 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 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 22 22 23 24 25 25 26 27 27 16 17 14 8 20 22 27 24 27 9 10 13 11 12 14 18 11 28 29 12 30 31 32 33 34 35 15 36 37 16 38 39 40 41 42 18 43 44 21 20 23 25 21 45 23 24 46 26 26 47 48 49 50 1 1 2 1 1 1 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 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 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 1.3926 2.9504 -2.6652 -7.5085 -8.2219 7.7345 4.9022 -1.3345 6.8734 7.0164 5.5982 5.7487 8.9639 3.5286 9.8934 2.7279 0.5257 -0.8888 -4.3309 -2.9804 -1.8836 -6.5091 -5.2206 -6.9167 -4.7473 -6.058 -8.5904 7.4066 6.6052 6.754 7.6188 4.9609 5.8409 6.001 5.1995 9.4905 8.7573 10.8875 9.559 10.0123 2.8064 3.0948 0.5787 0.8699 -1.8031 -4.9407 -4.065 -6.3833 -9.4187 -8.9311 -0.4223 1.4194 -1.2986 -0.074 1.1761 0.1314 0.4877 -1.6941 -0.9946 1.0368 -0.498 1.5751 -0.3549 0.5167 0.7945 -0.6451 -1.4627 -1.222 -0.1281 -0.6047 -0.5273 0.086 -0.3924 0.7998 0.601 1.0744 0.6197 -1.6499 -1.5971 0.5218 1.913 -1.3517 -0.0012 2.2017 2.2034 -1.0081 -0.9491 0.3999 1.3505 1.4909 -0.6728 -1.5754 -1.5277 -2.4213 -0.0449 -0.951 0.8136 1.6368 -0.0827 1.4327 -0.2302 0.5294 0.961 1.5935 -0.3394 -0.0763 -0.318 0.8977 -0.4666 0.8324 -1.1503 0.1701 0.5488 -0.0812 0.8992 -0.6132 -0.6784 -0.27 -0.2403 -0.1624 -0.9795 0.6836 0.8038 -0.4201 -1.368 -1.4646 0.939 -1.1658 0.4116 1.7661 1.0912 -1.3889 -2.0978 -0.6945 0.879 -0.1578 1.448 1.1382 1.7804 0.062 -1.7049 -0.1672 -1.7724 -0.2701 -1.9427 1.691 -2.1876 -2.3325 0.7905 1.5905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F00BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.3339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530970206422241349 10299344 5 14490191609395803796 10533779 47 18041571234282220418 106641 1 15719115772740441751 10670039 82 18131632245236486329 10674148 151 17167859782201690024 10883706 142 18343303673985214655 11135609 127 17131542956122981552 11135609 99 12036032200242592433 11315181 36 12247680483280882519 12082328 90 17060619997654215207 12664476 115 18407757032836917845 13673619 4 11169909494177894726 13685833 64 7925912573656800735 14150022 121 16950558836316743389 14251764 18 14490476391544824615 14251764 46 18411419509614342382 14344974 52 16415188010442922497 15142383 8 18334855027169874092 15183329 4 15267347318602480011 15247644 1 12324242762945796784 155225 1 17846782889020438377 15716309 27 13334737938232018135 1754911 235 15051732002201423368 1818759 1 12107788492911721313 18335252 114 17917989464715183093 20105231 36 14056993898662353896 21033648 29 18338507664315003944 21095086 128 14129057015542933656 21150785 3 14764348236358606806 21267235 1 12396297063191603190 21403212 168 18411699881291308422 21792934 111 18060129952643147104 232437 2 12829489246955992336 246663 6 12251901491039292770 249057 3 14405179586597284585 2838139 119 18131066039518350037 3004659 81 13686293574152314891 3633792 109 16988850471526383918 397638 26 18333730251748261642 4093350 32 18187358797567934914 4325135 7 9943805591153517610 5104073 3 17241890883831851721 5385378 56 18113614548097317994 58902169 19 16917061183225388892 636775 72 18188771644625178829 636775 8 14476665452718666213 6441014 3 13844537633143961545 9953998 17 18113061541578073651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.36 33.1 1.37 1.19 23.56 0.02 0.03 -12.22 -5.97 0.87 -0.04 -1.66 -0.02 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 125 137 87 75 69 79 63 58 64 50 39 84 105 22 67 35 90 44 100 8 10 43 89 110 94 121 78 27 65 112 85 16 92 36 76 6 61 53 133 122 4 68 60 104 108 119 9 128 11 93 15 18 101 55 71 111 38 23 32 52 134 30 56 47 14 3 41 81 102 120 115 99 45 26 103 37 129 139 46 123 77 144 91 135 107 42 127 106 74 141 130 88 49 142 33 34 54 7 114 83 124 96 59 118 13 80 40 140 29 97 20 21 31 73 24 19 98 113 117 116 132 95 25 66 28 131 2 51 86 48 136 12 82 5 72 57 143 17 126 138 70 109 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.27 11 0.3 12 0.3 13 0.27 14 0.57 16 0.34 17 0.46 18 0.11 19 0.05 2 -0.57 20 0.09 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.56 3 -0.02 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.81 7 -0.66 8 -0.41 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 acceptor 5 3 8 18 20 21 rings 5 4 5 22 24 27 rings 6 19 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 1