3597028 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 60 61 62 63 8 8 8 8 8 8 7 7 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 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 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 18 18 20 20 21 21 22 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 33 34 34 35 36 37 37 37 38 38 38 17 19 22 33 37 32 38 39 13 22 41 9 14 19 44 11 17 47 28 39 62 63 14 17 40 15 16 18 19 20 21 42 23 43 23 45 24 46 25 26 30 48 31 49 28 29 34 50 32 51 35 52 35 53 33 36 36 54 56 55 39 57 58 59 60 61 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 7 14 17 40 3 1 11 -1 10 28 27 50 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 60 61 62 63 -0.7479 -4.7857 -2.7439 7.7169 5.9647 9.9797 -3.1578 -2.65 -3.2633 0.0516 1.3415 10.5663 -2.3114 -3.0118 -4.063 -4.6811 -0.941 -4.4467 -4.2602 -5.6855 -5.4498 -3.325 -6.0678 -4.2532 -4.0786 -5.2895 3.6426 2.1908 4.1185 -4.9595 -6.1704 5.4931 6.3727 4.5035 -6.0054 5.8778 8.5184 6.2657 9.7447 -2.2106 -3.5745 -4.0073 -6.1785 -2.9295 -5.7522 -6.848 -0.1438 -3.2668 -5.4723 1.8651 3.4495 -4.8309 -6.9896 4.1299 6.5505 -6.6923 8.8342 7.9654 5.3619 6.6501 7.031 10.3474 11.4279 0.8058 -4.4313 2.2081 -0.6459 0.6191 0.5567 1.0311 -1.646 -2.7162 -0.423 -0.2706 1.1604 -0.0739 -1.2714 -1.9537 -3.0523 0.1528 -1.5434 -3.4664 -3.749 -2.2381 2.1348 -3.338 3.1751 4.4841 2.8315 -0.7923 -0.846 -0.1065 5.4714 3.819 -0.0545 -0.6891 -1.4276 5.1389 -1.3756 -0.0527 2.0022 0.5729 -0.1624 1.039 -0.6883 -4.6081 -2.9522 -1.9189 -3.8745 -0.9593 4.7597 1.8115 -1.4063 0.3937 6.4993 3.5593 -1.9665 -1.8814 5.9075 -0.8286 0.7305 2.5592 2.3916 2.1379 1.1585 1.6196 1.3863 2.082 -1.8196 0.1026 1.8497 0.9093 0.1107 1.5641 2.12 -0.41 -0.0319 -1.2324 -0.2205 0.377 -0.4045 0.1867 0.3627 -1.6837 1.5346 -0.492 -2.3624 -0.7353 -1.7684 -0.2701 -0.695 0.5857 -0.5737 -0.8197 0.532 -0.2538 1.0267 0.7638 -0.1134 -1.454 0.6069 -1.2222 -0.9171 1.6743 -0.2955 -1.3051 1.0367 -2.1841 -0.0458 3.0491 -3.3558 -2.3004 -1.2499 -1.3624 0.9095 -1.7163 1.2272 -0.5802 1.691 -2.3201 -1.9095 0.9491 -1.623 -1.4512 1.4077 2.6209 0.904 -2.2236 -0.9564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036E2E400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.3292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.247 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18260542338097740971 11315181 36 17822009847895039542 11445158 3 16486125279299451609 12082328 90 18410571782688167486 12522641 68 18127405658309556029 12857493 111 18268420403863091697 13560911 23 18333726936329044256 14068700 686 18413386557544894326 15183329 4 15141227871799185138 15320295 198 18201997695296098976 15361156 5 18340770442022847749 16114785 44 18337116658121891931 16989713 51 17774431797559077695 17686467 74 18115305713234591532 24771293 8 17967538983061403428 255183 313 18117000992761416597 3418910 222 18115876384985998988 395649 100 18335699455403625502 4073 2 18337958892086063062 4403749 210 18202281394885819430 44280117 145 18412826919242912470 44880568 143 18410302402523939516 5219985 13 17975135336672247749 54728670 133 18336557049837201563 5969126 39 18341606062428616471 6691757 9 16805044025751677722 6698420 124 17983306923858155129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 737.5 28.44 6.49 1.79 87.3 5.8 0.18 7.48 -2.66 -24.48 0.7 -1.13 -1.27 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1602.863 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 21 23 31 26 33 6 24 42 18 13 22 37 34 39 5 17 25 43 19 9 8 36 10 41 38 27 29 40 14 32 20 28 30 7 35 16 11 2 12 15 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 -0.37 11 -0.51 12 -0.8 13 0.42 14 0.3 15 0.09 16 0.09 17 0.57 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.09 28 0.3 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.34 38 0.28 39 0.57 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.06 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 62 0.37 63 0.37 7 -0.73 8 -0.51 9 -0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 15 16 18 20 21 23 rings 6 24 25 26 30 31 35 rings 6 27 29 32 33 34 36 rings 6 8 9 14 15 16 19 rings 39 1 0 1 1 0 1 0 1 16