44144211 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 68 69 70 16 9 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 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 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 32 32 33 35 35 35 36 36 37 37 38 38 39 40 40 41 3 4 18 22 39 26 34 12 13 15 34 35 64 10 11 14 42 12 43 44 13 45 46 47 48 49 50 16 51 52 17 19 23 24 18 53 20 21 54 21 26 55 25 30 28 56 29 57 26 27 32 34 31 59 31 60 33 58 61 33 62 63 36 65 66 37 38 39 67 40 68 41 41 69 70 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.2399 3.421 0.8823 0.9769 3.1326 5.834 -3.0669 5.9035 -5.9616 -5.1575 -5.1733 -3.7643 -3.7834 -7.3333 -1.6676 -8.2961 -0.9707 0.4264 -0.9687 1.1442 0.4282 2.9611 -9.0892 -8.396 3.4731 2.6238 4.8663 -9.9823 -9.2889 3.7984 -10.0822 5.7122 5.1782 5.559 6.6114 5.6732 4.969 5.5058 4.0974 4.6342 3.9301 -6.0861 -5.0575 -5.6636 -5.7153 -5.0731 -3.2131 -3.8493 -3.8672 -3.2487 -7.7573 -7.2589 -1.5055 -1.4768 0.9357 -9.0191 -7.7929 3.3895 -10.5996 -9.3685 -10.7779 6.7924 5.8359 5.6403 7.2182 7.3059 5.0908 6.0465 4.5031 3.2511 -3.314 4.9667 -4.2636 -3.5643 0.4318 -0.2187 -0.6378 0.4224 -0.5882 0.3109 -1.8728 0.6078 -1.5673 -0.9075 -0.6526 0.2329 -1.818 -1.8205 0.499 -0.6822 0.4856 -3.0548 0.2957 1.2276 -1.8163 -0.6396 -1.6758 1.3531 2.2851 -4.1405 2.3479 -2.7549 -3.9866 -0.4455 1.6657 2.8144 3.368 3.328 4.4352 4.3952 4.9488 -0.0644 -0.1733 1.2673 -2.5039 -2.4512 1.1702 1.2415 -1.122 -2.517 -1.7956 -1.1703 -2.7192 1.4233 1.4051 -0.4718 1.1869 -5.1051 1.4023 3.0584 3.171 -2.65 -4.8246 0.1779 1.8534 1.5501 2.976 2.9052 4.7948 5.7794 -0.4579 -1.9607 0.5776 -1.8615 0.6701 1.7071 0.1482 -0.5203 0.201 -0.743 0.4765 -0.1886 1.0321 -0.3885 0.1947 -0.2022 -0.1108 -0.0621 0.5459 0.2864 0.592 -0.3175 0.9436 -1.1748 0.052 0.3517 0.1455 1.1167 -1.0019 -0.591 0.1439 -0.126 -0.494 0.5187 -0.3149 -0.0814 -1.1506 1.2047 -0.934 1.4214 0.352 1.1594 -1.7234 -0.9057 1.1909 -0.4513 -0.9527 0.7031 2.0315 1.1493 0.0991 -1.4517 -0.4012 0.8061 0.8742 1.7099 -2.0779 -0.879 2.0089 -1.7603 0.2783 -0.0543 -0.7047 -1.4708 -1.208 0.5252 -2.1569 2.0472 2.4227 0.5205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1965300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.9143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18341053037933294498 11135609 127 18341044198621944157 11181472 205 17987808410725268521 11374522 174 17899428759747042100 11578821 258 18340487760910439393 11966995 178 18342466949372366380 12539765 74 18272656757602818431 12925494 130 18193837265864299384 13165053 371 18337670815417557773 14117953 113 18412266156255779204 14400156 413 18339353055502403773 14790565 3 17835525195743590450 15082195 135 18413672391971082144 15347591 1 18339643442879645143 15439362 3 18338234984872126553 15840311 113 18410858733189134703 15890870 6 18338239375552965404 17324776 126 12353760862344329708 19302320 297 18334851723791572656 19315958 150 18410296887722738019 20691028 202 18338795749025090121 4073 2 18335142003905590131 444735 82 18410294705604980037 4625314 4 18411702101657726551 49967989 163 15625646328962525967 5109719 28 18334859407108140385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 806.9 28.73 6.59 1.18 83.61 4.28 0.11 20.44 -0.39 -16.48 1.39 -0.2 0.68 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1773.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 66 94 87 86 73 12 14 74 75 60 19 13 77 31 27 84 29 25 23 42 41 88 20 95 89 69 56 21 50 54 5 22 79 64 39 55 51 4 59 44 99 53 65 32 68 45 34 93 76 92 71 46 98 30 57 40 80 81 82 97 61 96 36 58 9 62 8 72 48 63 83 49 6 78 15 28 90 26 52 18 16 47 37 38 67 43 33 3 85 10 17 11 24 70 91 7 2 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 1.32 12 0.37 13 0.37 14 0.14 15 0.1 16 -0.14 17 -0.15 18 -0.01 19 -0.15 2 -0.19 20 0.09 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.09 26 0.4 27 0.09 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.54 35 0.44 36 -0.14 37 -0.15 38 -0.15 39 0.19 4 -0.65 40 -0.15 41 -0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 8 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 1 18 20 22 25 26 rings 6 15 17 18 19 20 21 rings 6 16 23 24 28 29 31 rings 6 22 25 27 30 32 33 rings 6 36 37 38 39 40 41 rings 6 7 9 10 11 12 13 rings 41 0 0 0 0 0 0 0 1 2