68984756 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 9 9 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 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 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 15 16 17 17 18 19 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 31 31 32 32 30 30 13 19 18 28 22 27 16 30 20 11 20 36 12 13 13 14 17 12 33 34 19 16 35 20 22 23 18 21 37 21 38 39 24 25 40 26 41 26 42 43 29 44 45 31 46 47 48 49 50 51 32 52 53 54 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 51 52 53 54 -3.8008 -2.7103 -0.1458 -5.7605 3.0946 -4.105 4.6019 3.5346 0.4193 -1.8636 2.7611 1.4848 -0.5103 -2.3412 5.1383 -3.6497 -2.6946 -4.4808 1.146 4.3991 -4.0031 4.4566 6.5326 5.1693 7.2453 6.5637 2.4917 -6.3205 1.1577 -3.1524 -7.3551 -7.303 2.5773 3.3727 -1.6876 3.4282 -2.3609 1.6496 -4.6239 7.0757 4.6525 8.331 7.1187 2.3424 3.1292 -5.5562 -6.7988 0.6567 0.5044 1.2934 -2.3123 -8.1995 -8.089 -6.484 -3.1443 -1.5561 2.8627 0.0359 -1.4644 -1.0346 1.9801 1.0457 1.5162 1.4068 2.2185 2.3104 1.8865 0.4063 -0.2385 -0.0572 1.944 0.4799 3.1296 1.0317 1.4806 -1.4324 -0.2269 -2.6146 -1.409 -2.6028 -1.9051 0.0865 -1.2097 -1.9688 -0.9826 -1.9745 2.1616 3.1099 0.0216 0.2113 2.7289 3.8906 1.9478 0.6963 -3.554 -1.4002 -3.5235 -2.989 -1.6757 -0.0619 1.0615 -1.5399 -1.4132 -0.124 -2.1655 -0.9411 -2.7208 -2.0618 -2.3475 -3.3561 0.6268 0.3092 0.4451 -1.6503 0.7075 -1.1262 -1.1002 -0.1079 -1.483 -0.7615 -0.249 -0.9544 0.1706 -0.8176 0.8753 0.1655 0.2867 -0.0461 1.0119 0.4065 0.135 0.6071 0.3355 0.5717 1.6601 1.62 1.8292 -2.1428 1.7415 2.6373 -2.5613 -1.3024 -1.7328 -1.6963 1.5492 0.8637 1.7706 -0.0501 0.7836 0.3069 0.7258 1.6092 2.5232 2.3942 1.7686 2.7433 0.9742 1.8737 -1.4673 1.0584 2.6757 3.3426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C9FB400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17985524874707436263 12166972 35 17240772744313688838 13782708 43 17023188262257885265 14705955 166 15625948577925725697 15297060 5 17632577149851103102 15320294 125 18272652337912295671 15537594 2 18411141363269207956 15721738 202 18341334413914924088 16728300 4 18339083684027941121 19246450 95 17987809484583462305 19303781 99 18114450181487578170 20028762 73 18336546002686151954 20554085 129 16343430514644756689 208703 8 18334296418289276642 21133410 62 17604137156180102019 21197605 99 18334584538419125314 25269216 80 15213024856385610569 3680242 22 18342460369571808575 404807 78 15864652650899663824 439807 62 18113625577519975897 46194498 28 16443352026104996372 463206 1 18337387240232942148 484989 97 17604447282851515842 5104073 3 17345193501011159809 6691757 9 17203888557550346319 9896288 288 17983866574870556896 999808 66 18260554420383869235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.69 19.45 3.54 2.13 3.12 0.33 1.55 -15.17 -7.57 -1.91 -0.21 4.38 -1.61 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 55 29 38 83 60 6 75 30 62 68 44 26 82 24 18 69 70 5 37 84 74 39 72 11 53 58 40 78 36 22 13 2 15 25 61 76 35 47 7 71 21 79 45 73 19 56 41 43 51 57 80 81 33 66 14 63 59 85 32 65 23 54 64 28 4 3 8 9 46 16 52 77 34 12 20 31 42 49 67 48 10 27 50 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.34 10 0.05 11 0.48 12 0.05 13 0.43 14 -0.15 15 0.09 16 0.08 17 -0.15 18 0.08 19 -0.01 2 -0.34 20 0.54 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.42 3 -0.28 30 0.96 31 -0.29 32 -0.3 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.57 8 -0.73 9 -0.57 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 9 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 3 9 12 13 19 rings 6 10 14 16 17 18 21 rings 6 15 22 23 24 25 26 rings 32 0 0 0 0 0 0 0 1 2