4831785 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 17 17 16 8 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 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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 25 25 27 27 28 29 29 29 31 31 32 32 32 33 34 35 35 36 36 37 33 34 13 17 22 29 21 32 26 56 26 30 13 18 30 31 52 12 13 14 15 38 39 16 40 26 41 42 19 20 18 24 25 21 43 23 44 22 23 45 27 46 28 47 28 48 49 30 50 51 33 34 53 54 55 35 36 37 57 37 58 59 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 11 12 13 14 16 40 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 57 58 59 -7.6453 -5.9188 5.8756 -2.6137 -1.2121 2.4316 1.4549 -5.0151 5.8393 -5.5705 3.6336 2.8297 5.0753 2.9607 3.0671 1.5029 7.3946 7.1724 0.8238 0.7991 -0.5592 -1.2632 -0.584 8.6896 8.2875 2.2309 9.7756 9.5795 -3.4006 -4.7526 -6.8948 -1.6862 -7.9297 -7.1657 -9.2352 -8.4712 -9.5059 3.0748 1.7526 3.5089 2.795 4.1157 1.3659 1.3151 -1.1179 8.8503 8.1458 10.7863 10.4363 -3.5388 -2.9273 -5.3432 -2.2029 -0.849 -2.3925 1.8837 -10.0532 -8.6996 -10.5224 -1.1822 1.621 0.8648 -1.9481 -1.0477 4.5102 3.5066 -1.3476 -0.8922 -0.1765 -0.145 1.1052 -0.1574 -1.2652 2.256 -1.4422 0.2942 -0.6442 -1.1596 -1.8928 -1.328 -1.7785 -2.0608 0.6511 -1.245 3.4649 0.0417 -0.8943 -1.1814 -0.9175 0.2569 0.2864 -0.1498 1.0907 0.2773 1.5179 1.1112 1.4266 0.9102 -2.1715 1.9426 2.569 -0.8077 -2.1185 -2.4202 1.3812 -1.9774 0.3038 -1.3579 -1.7512 -0.2167 -0.2611 0.3453 0.9915 0.552 5.2865 -0.0303 2.1677 1.4438 2.7656 -1.5916 1.4284 -0.3143 -2.5384 -0.8246 0.961 -1.1504 -0.4595 0.8122 0.3009 0.6435 0.3148 -0.0504 -0.3341 -0.1225 0.8454 -0.1671 -1.3076 0.9942 -1.3762 -0.2595 0.9258 1.2544 -0.7905 0.0143 0.621 -0.3883 0.5951 -0.0313 0.566 -2.7101 1.4083 -0.519 1.1655 -0.7616 0.0807 1.6646 0.6861 -0.3051 -1.3487 -0.333 -2.1828 1.9243 1.8013 2.0417 -1.5802 0.9226 -0.8695 1.5204 0.8169 1.8015 -3.6719 -2.7183 -1.9174 -0.5805 1.812 -1.6027 -0.1082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049BA2900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.1029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186519883117422059 10165383 225 17749390356228739202 11050421 43 18335985251693215165 11146851 88 18272931622561426889 11456790 92 18113052753415726592 12098696 120 18411419496861770722 12539745 222 13045937989757508879 12664476 115 18040150709136844189 14117953 113 18343304760100140396 14150022 121 17458622264443357685 14294032 229 16199874951811668403 15669420 48 10231757790441519125 15840311 113 17846214488584732984 15849732 13 17846498153999948086 16087824 20 18410854326500038464 18335252 98 12829204465076146450 20105231 36 15719389513383685346 21792934 111 17917986180267787410 21792961 116 18113887236219488390 23576562 1 15768910498747848355 24893992 56 18334296500558300155 249057 3 18272653458608907495 3178227 256 18260828202614839534 3552219 110 14779267492989346422 3633792 109 16988568996470908998 4760202 170 16271635802907629760 57527306 92 18202280295110018624 6081469 158 17989207028333762834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.72 33.93 2.88 1.81 5.27 3.45 0.32 3.8 -10.36 -0.94 0.12 2.49 -0.27 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1547.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 18 27 31 12 25 30 16 17 14 19 10 26 20 1 15 29 7 11 23 6 9 24 22 28 21 8 13 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.18 10 -0.55 11 -0.09 12 0.14 13 0.33 14 -0.18 15 0.06 16 0.03 17 0.04 18 0.23 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.34 3 -0.08 30 0.57 31 0.12 32 0.28 33 0.18 34 0.18 35 -0.15 36 -0.15 37 -0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.37 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.57 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 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 26 anion 5 3 9 13 17 18 rings 6 16 19 20 21 22 23 rings 6 17 18 24 25 27 28 rings 6 31 33 34 35 36 37 rings 37 0 0 0 1 0 1 0 1 2