60835 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 16 8 7 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 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 7 18 4 8 6 19 28 5 7 22 6 23 24 25 26 11 9 12 10 13 14 16 17 27 15 29 20 30 15 31 32 21 33 18 34 35 36 37 38 21 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 4 2 5 7 22 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 -1.5366 -0.1372 -4.69 -1.2748 -2.3929 -3.6658 -1.6367 0.9939 2.1925 3.3379 -2.0462 0.9254 2.2796 3.2509 2.0518 4.5366 -2.2935 -2.0558 -5.9228 3.4787 4.6051 -1.0475 -2.6205 -2.0351 -3.4335 -4.0419 -2.1673 -4.8772 0.0085 1.4194 4.119 1.999 5.4295 -2.6281 -2.1619 -6.6693 -5.7645 -6.337 3.5328 5.5383 -1.8702 0.3493 1.9586 0.2805 1.1277 1.1498 -1.1784 0.9109 0.1853 0.8106 -2.0393 2.2338 -1.147 2.143 2.8488 0.0852 -3.3338 -3.3816 1.957 -1.8527 -1.2377 0.7048 0.7537 2.1536 1.565 0.1304 -1.7812 1.5885 2.8093 -1.6575 2.6439 3.8796 0.5458 -4.1868 -4.2318 2.5799 2.3759 0.948 -2.8826 -1.7877 1.6645 -0.899 -0.4704 -0.0442 -0.665 0.1816 0.1187 -0.3784 -0.2824 0.2652 -0.8478 0.0597 -0.7181 0.7008 0.598 0.3611 -0.3065 1.0495 0.3039 -0.615 -0.0764 0.9449 -1.6729 -0.8171 1.1696 0.3233 -1.8919 -1.4019 -0.02 -1.1453 1.1243 0.9361 0.7786 -0.8825 1.7084 -0.1987 1.303 0.3998 -0.9557 0.0035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EDA300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.1598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17904485456350141250 10616163 171 18194965368767520444 10906281 52 18129678395614321348 11405975 8 18409442626768657928 11578080 2 16986853860856269579 12422481 6 18048350914175460635 12500047 106 18409446998649661181 12633257 1 18263065691782241120 12930653 34 18052532463463114856 13004483 165 17910383215305562151 13135754 10 17096670844882582235 13140716 1 18411411847930945032 133893 2 15721929573241071261 13583140 156 17630318868725572480 14022347 108 18265905648891749310 14115302 16 18188220814277311892 14178342 30 18191858131627699680 14223421 5 18195528327295110378 14466204 15 18051130285574658953 15422964 175 17612319953705340587 19141452 34 18408882932089106524 19591789 44 17977382733278790797 19930381 70 17908142075326249447 20197701 30 18409165477256342385 20286276 3 18265619964493693004 20832881 197 18123470475432622117 21033648 29 18261938657867811237 21065198 57 18339641251707196320 21524375 3 18335705979991463901 221490 88 18338801247015654774 23558518 356 18044374057109105353 23559900 14 18342734131225384512 3178227 256 18264221223032839153 335352 9 18340767053225164148 34934 24 18410851036850105518 38695281 34 18127407853132549061 495365 180 17774707719496235160 5104073 3 18337941407395293672 5309563 4 17400364941097899211 59554788 248 17345483758889899870 59755656 215 17971191422891725341 6138700 20 18050290262758931063 69090 78 18411133615527688999 7399639 24 17621591048445531601 81228 2 17897160449998954935 8809292 202 18408322172917100692 9709674 26 18339640160737959079 9981440 41 17268312400754165769 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 425.17 9.49 3.86 1.03 3.34 1.45 0.23 -3.67 0.33 2.72 0.62 0.27 0.43 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 900.907 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 103 88 92 66 81 112 21 61 55 26 98 107 72 84 53 47 79 29 56 19 40 33 82 106 105 108 52 91 50 17 109 23 87 65 15 74 39 104 89 76 97 12 58 54 49 51 113 31 32 48 42 18 85 95 28 14 37 90 38 34 102 27 11 70 111 64 13 101 86 3 71 36 75 16 10 59 69 30 45 100 43 93 7 77 2 63 96 68 5 8 35 60 94 80 73 83 6 41 9 46 62 67 22 20 110 57 44 99 24 4 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 0.27 2 -0.36 20 -0.15 21 -0.15 27 0.15 28 0.36 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.46 40 0.15 6 0.27 7 -0.14 8 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 cation 1 3 donor 5 1 7 11 17 18 rings 6 8 9 10 12 14 15 rings 6 9 10 13 16 20 21 rings 21 1 1 0 0 0 0 0 1 1