6278271 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 16 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 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 20 21 22 22 23 24 24 25 25 26 26 27 29 29 29 12 19 7 8 28 29 28 13 19 7 10 11 30 31 15 16 17 18 22 20 32 21 33 13 24 25 20 21 28 17 34 18 35 36 37 23 38 39 23 40 41 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 22 9 40 23 41 19 2 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 6.4151 -2.4265 -9.2912 -9.4221 6.0696 -4.6528 -3.1945 -1.0734 1.6807 -5.2891 -5.3545 7.8253 7.4391 -7.3549 -0.2641 -0.4958 1.1229 0.8912 5.4393 -6.6446 -6.7099 3.1468 4.0363 9.176 8.4423 10.1488 9.7889 -8.7687 -10.6801 -2.9535 -3.0087 -4.745 -4.8613 -0.7094 -1.0607 1.7093 1.3277 -7.1278 -7.2221 3.5073 3.6708 9.4644 8.1724 11.2002 10.5595 -10.8663 -11.2879 -10.9446 -1.8601 -0.1962 -0.0732 -0.8908 0.6925 0.5848 0.9281 -0.0522 0.2401 0.0183 0.8349 -0.8684 0.4735 -0.0541 -1.113 1.1558 -0.9658 1.3031 -0.4578 -0.3021 0.5144 0.3959 -0.6264 -1.2504 1.4662 -0.2483 1.093 -0.3863 -0.3555 1.1928 1.7969 -0.1818 1.275 -2.0544 2.0207 -1.8099 2.2493 -0.7446 0.725 1.4228 -1.649 -2.2956 2.517 -0.5224 1.8586 -1.4281 0.2156 -0.0523 -0.0281 0.005 1.1165 -1.0313 0.1016 -0.3394 -0.4214 0.0208 0.0524 -1.4383 0.8345 0.0022 0.0732 -0.1878 0.4273 -0.3698 0.4433 -0.3539 0.0533 -1.3622 0.9107 0.0685 0.0624 -0.0343 0.1089 0.0024 0.073 -0.1085 1.3189 -1.4596 0.2242 -2.3572 1.6969 0.7377 -0.6998 0.791 -0.6628 -2.2293 1.8452 0.0709 0.0258 -0.0894 0.1641 -0.0248 0.1006 1.211 0.6109 2.3353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FCC7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.7442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18186801370161402693 10162869 55 14273738460443983314 10299344 5 17917709098172006582 11315181 36 18272651247533920601 11409948 35 12103300278833593388 12089408 11 17775282768082255445 12522641 33 17775286049538127262 12664476 115 15626222399634828353 14118638 360 16878216455913687448 14150022 121 16773523170161337385 14251764 18 18130786755095922164 14251764 46 18410575084668360185 14344974 52 15430044287510507316 14937079 2 18113620118786075612 15061470 23 18131349700353963233 15065858 18 17603580824596359396 15131766 46 14637156839624043910 15247644 1 17458065962957217219 15328684 2 17345195498129158202 15510794 2 17313385608634630634 15840311 113 17312827113179487172 15849732 13 17603304851968835326 16120349 18 18408322216410599404 16728433 110 18113337535601910997 18335252 98 18335420145485778310 21150785 3 18410853265405154798 21267235 1 18333450933219601629 21362267 2 17895744218825455524 21362267 20 18409447020642904875 21362267 313 18191581956967349176 21772524 286 17130439986419461417 21792961 116 17240483589935556625 232437 2 18342739611497970710 249057 3 16371011823155401534 3092352 35 17704353273111881414 335352 9 18333733529029529446 335507 130 18342738515817301428 33684 2 18410855460133436544 395649 100 18337669819360074863 4874694 18 14923943448863591657 59520757 100 16226059929060610530 59521270 166 15140673680259415907 6081469 158 11959734863603041234 636775 8 14996293540009165873 6691757 9 16845298271916723927 67123 10 18413388739445627094 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 41.93 1.3 0.96 7.61 0.08 -0.06 4.01 3.89 -2.29 -0.01 2.41 0.04 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 134 132 92 84 40 94 38 115 123 17 102 100 139 66 113 56 34 50 89 76 73 79 26 59 125 105 151 118 90 8 141 154 107 80 88 70 54 142 87 82 147 49 71 46 81 22 145 93 99 104 83 12 52 4 112 95 33 67 128 48 16 63 136 152 135 86 117 21 74 23 44 109 106 13 146 37 7 58 155 103 85 153 14 62 110 36 31 51 120 15 126 18 124 29 143 138 77 55 122 98 78 149 133 30 53 65 27 91 72 20 129 45 75 127 57 96 116 41 111 64 35 47 137 114 97 131 19 39 9 60 3 10 42 119 5 28 144 43 69 130 6 148 61 11 101 68 121 140 24 32 108 150 25 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.33 2 -0.36 20 -0.15 21 -0.15 22 -0.18 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.14 7 0.42 8 0.08 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 12 13 19 rings 6 12 13 24 25 26 27 rings 6 6 10 11 14 20 21 rings 6 8 9 15 16 17 18 rings 29 0 0 0 1 1 0 0 1 1