17548528 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 8 17 20 4 5 9 6 8 7 10 7 11 26 12 13 27 14 28 29 30 31 15 16 14 32 33 17 34 18 35 19 19 36 37 21 22 23 38 24 39 25 40 25 41 42 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 -2.788 2.9587 -1.8567 -2.0947 -2.1707 -2.5564 -2.6047 -1.8863 -1.3838 -1.9938 -2.9361 -0.5173 -1.2187 -1.5377 0.5903 -0.3371 1.8783 0.9509 2.0586 2.933 2.5065 3.3341 2.4811 3.3085 2.8821 -2.9211 -1.1742 -2.2272 -2.1206 -3.8212 -3.1682 -0.8602 -1.3954 0.4575 -1.1876 1.0914 3.0594 2.2089 3.6666 2.1528 3.6205 2.8625 2.5826 1.2334 -0.6657 0.3277 -1.8905 -0.2572 -1.6563 1.7265 -0.5415 -3.0597 0.4364 2.1771 -1.6463 -2.9426 1.4848 3.294 1.9093 3.7186 3.0262 -0.1497 -0.7854 -0.9071 -2.1785 -2.3002 -2.9359 -2.413 0.4434 -4.0336 1.0767 1.0605 -0.2762 -1.5992 -3.8194 0.6412 3.8431 4.5873 3.3611 -0.2204 -0.417 -2.6737 -2.8899 -4.0206 -0.3039 -0.5256 0.452 -0.4707 -0.1288 -1.6303 -1.416 -0.2324 1.7586 0.6667 -2.8783 0.1146 2.504 1.9286 -0.3746 0.9306 -0.048 1.2572 0.768 -0.4608 0.7053 -1.5612 0.7708 -1.4958 -0.3298 -2.1214 2.1543 0.2499 -3.2303 -2.7179 -3.6766 3.525 2.5508 -1.0468 1.326 1.8937 1.0265 1.5846 -2.4721 1.68 -2.3528 -0.2785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010BC4F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17903622004578797100 107951 10 16681525735258515750 11582403 64 16106620113583747861 12035759 4 17546697397798287141 12156800 1 15682732675311133836 12422481 6 16028471405184499082 12553582 1 18342178826065466452 12788726 201 17911246018505761208 13402501 40 17829892388256163642 13583140 156 16837154386847317899 14081887 123 18126830613685835946 14114207 22 13893800872809343094 1420 336 18194401095916848498 14659021 117 18052810348374797214 14787075 74 17972616389776128497 15635459 17 18121500412504516446 16752209 62 17690837861477351444 17974551 9 17689483563835982019 18981168 100 8718554882597144230 19930381 70 18269545212531333975 20578428 11 12908613690268736003 20600515 1 18044633348991331984 20775438 99 17908387554562211903 20905425 154 17536849423881727283 21197605 99 15887725142285058570 21285901 2 17536580061304070151 21315764 21 16808686535517372078 23559900 14 17104210328689425185 23728640 28 17695915431864486470 238 59 17981308303538802846 2748010 2 17758955213593840664 35225 105 17829351093443498383 445580 8 17183616598821525192 5282274 181 16392415234218479994 6287921 2 16971434460149922778 6438718 38 17698179352292243378 6443956 14 17541117780056596987 70251023 43 18200037376978173223 81228 2 18125154944706027088 9925002 15 16464416121998481319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.77 5.55 4.8 2.11 2.15 1.8 -0.22 -2.63 -2.59 1.28 1.83 -1.45 -0.89 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 87 102 38 9 8 30 85 97 60 68 72 109 37 104 105 44 90 106 40 96 54 81 15 2 19 86 108 53 12 13 103 45 25 11 110 73 101 51 107 57 18 23 113 91 49 55 16 64 78 92 62 67 111 33 48 84 95 31 112 52 88 47 100 3 114 17 26 59 5 94 14 83 99 46 71 70 4 21 89 82 93 27 29 41 98 63 115 24 74 56 22 20 76 75 39 65 79 77 32 36 42 61 69 6 50 28 66 10 7 80 58 34 43 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 -0.11 11 0.18 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 3 0.33 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 -0.24 40 0.15 41 0.15 42 0.15 5 -0.2 6 -0.18 7 -0.15 8 0.57 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 12 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 6 3 5 9 10 13 14 rings 25 0 0 0 0 0 0 0 1 1