49795224 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 64 65 66 67 8 8 7 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 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 21 21 23 23 24 24 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 10 12 15 52 11 13 14 10 16 18 18 19 16 26 22 28 56 22 26 37 38 11 39 40 41 13 15 42 43 44 17 45 46 47 48 19 20 21 49 22 23 50 24 51 25 53 25 54 27 55 30 31 29 57 58 34 35 32 59 33 60 36 61 36 62 37 63 38 64 65 66 67 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 10 1 4 11 39 1 1 12 1 13 15 42 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 55 56 57 58 59 60 61 62 63 64 65 66 67 0.0411 -0.0012 2.5292 -1.1096 -3.1678 -0.8588 -4.7774 -2.8575 -9.3474 0.2266 1.2584 1.2685 2.3107 3.5292 0.9727 -1.5321 4.126 -2.1263 -2.8102 5.0619 3.7446 -3.4777 5.6163 4.2992 5.2352 -1.6051 5.8099 -5.5104 -6.8511 6.9791 5.1946 7.5333 5.7487 -7.891 -7.0579 6.9182 -9.1087 -8.313 0.5254 1.3888 0.8772 1.6101 1.9708 3.2483 4.3623 3.1244 0.5613 1.8736 -2.0533 5.3672 3.0158 -0.1736 6.3443 3.9905 -1.1392 -5.1961 -4.9325 -5.6618 7.4715 4.2826 8.4436 5.2698 -7.7636 -6.27 7.3497 -9.9518 -8.5255 -4.0417 -6.5849 -2.8557 -1.9417 -1.5708 -0.0171 0.8554 1.3833 2.2862 -2.6247 -2.1428 -4.747 -4.306 -2.4123 -6.2357 -0.7852 -1.0866 -2.3755 -0.5725 -1.0099 0.0682 0.5612 0.2218 1.2999 1.3766 1.048 2.6545 2.0081 2.1049 3.0942 3.4463 4.326 4.678 1.2712 3.029 5.1176 1.4003 3.0794 -2.383 -1.062 -2.3163 -4.5324 -4.5641 -4.8423 -3.1285 -2.3896 -6.4743 -6.8331 -3.2757 -1.9025 0.0228 -7.5369 0.264 2.1905 1.7283 0.208 2.9189 1.9772 2.4894 3.1186 4.6685 5.2947 0.5397 3.6939 6.0765 0.7736 3.7823 -0.2288 -1.2897 0.4883 -0.1496 0.6223 -1.6101 -0.2543 -1.5817 1.2267 -0.3441 0.6872 -0.4426 0.5909 1.4578 -0.3217 -0.7405 1.0828 0.6594 -0.2488 0.0513 1.7659 -0.7013 -0.2971 1.4177 0.3861 -1.9755 0.0242 -0.687 -0.0182 0.6448 -0.9455 0.2958 -1.2945 -0.4147 1 -0.6741 0.2336 1.585 -1.3724 0.5636 1.7029 -1.4641 1.603 0.4014 1.4978 2.4789 0.6648 -0.4928 1.2542 -0.4884 2.5709 -1.1925 -1.1038 1.9601 -2.6803 0.4049 -0.484 -1.7739 1.4027 -1.439 0.7789 -2.0494 -1.2053 1.3367 -0.946 -0.0383 2.3837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D09800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.1094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18411421695789859890 10838868 160 18339912822663545513 10908659 184 17822841087587595056 10920273 25 18412553127694467673 11505856 67 18052811735206213718 11578821 258 18195244422286120197 11828042 163 18410863171066919996 11828042 53 17685225267921983964 1200032 147 18260545645786854208 12013929 112 13686304527078965641 12539765 74 18202006508320232839 12677640 9 17977664539279395429 13008946 62 18272658964973383023 13726171 33 18189894395808991776 14017579 51 18120093033779825973 14026016 13 18340490057778777585 14114211 80 18412259571095143470 14251764 75 18408601496199864896 14340393 14 18335979856591124433 14664723 55 18342747316595973136 15150950 15 18411140251516893465 15392192 104 18334019389442266457 15419008 91 17605547761944380597 155225 6 18409730677045276288 17899979 129 18410293605966576720 19302320 297 18333724694514163824 19304671 126 18202571696368755516 19309040 13 18342452651415604398 19841028 212 8718827591435535472 20691028 202 18340200912301393952 21792964 463 17985564255737586833 21987483 16 17894352147431882987 23522609 53 17702666541598701265 3146121 3 18338233869309894271 397830 11 18261118427247281667 4760202 70 18271230696038714191 5109719 28 18410581660859947973 5951187 136 18342746183072033046 6058803 2 18046878724030873850 6176135 31 18335127709911335936 68570916 9 18129368308335793375 7808743 9 18047181136914155282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.42 25.14 8.89 1.43 39.76 10.03 -0.01 -48.42 6.38 -11.78 -1.8 0.25 -0.45 -3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1614.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 72 110 125 16 77 79 123 124 129 104 69 40 52 120 59 83 45 82 17 89 116 97 19 65 126 54 131 70 85 118 100 115 68 73 24 102 88 44 60 41 11 108 26 31 61 107 49 76 47 43 106 127 42 122 38 66 117 64 50 99 48 25 29 80 67 109 22 46 27 15 63 75 119 30 55 121 128 112 78 74 37 32 92 21 53 84 90 57 98 86 10 56 81 18 105 114 33 95 71 113 6 87 34 35 58 91 9 20 12 14 3 94 130 93 2 51 111 39 36 4 103 13 62 7 8 28 23 5 96 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.56 10 0.54 11 0.27 12 0.28 13 0.27 14 0.41 15 0.28 16 0.11 17 -0.14 18 0.04 19 0.23 2 -0.68 20 -0.15 21 -0.15 22 0.41 23 -0.15 24 -0.15 26 0.47 28 0.51 29 -0.14 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.16 38 0.16 4 0.05 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.4 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.87 8 -0.62 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 7 cation 1 7 donor 1 9 acceptor 3 4 5 18 cation 3 4 6 16 cation 3 6 8 26 cation 5 4 5 16 18 19 rings 6 1 3 10 11 12 13 rings 6 17 20 21 23 24 25 rings 6 27 30 31 32 33 36 rings 6 6 8 16 19 22 26 rings 6 9 29 34 35 37 38 rings 38 2 2 0 0 0 0 0 1 3