56444046 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 16 16 9 9 8 8 8 8 7 7 7 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 2 2 3 4 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 23 23 24 24 25 26 27 27 28 28 29 29 30 31 5 6 9 20 22 25 31 31 21 26 31 12 15 21 22 42 22 23 13 32 33 14 34 35 15 16 17 18 36 19 37 19 21 38 39 40 41 24 25 26 27 43 28 29 44 30 45 30 46 47 48 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 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 -7.2002 1.8131 4.2624 5.1569 -6.8861 -8.5701 -0.0122 4.4447 -6.2341 0.0189 2.4057 -6.4481 -5.1162 -4.1493 -4.8162 -2.7673 -4.128 -2.0572 -2.7332 -6.5266 -0.6046 1.4033 3.5906 4.8612 3.4716 5.2532 5.709 6.4929 6.9489 7.3409 5.0762 -7.2641 -6.6928 -4.869 -5.1529 -2.2919 -4.6101 -2.1847 -7.0727 -5.4716 -6.6802 -0.5474 4.2457 5.4219 6.8274 7.6079 8.3033 6.057 1.1075 -2.3983 3.0422 3.5774 2.1797 0.6759 0.4822 1.4548 -0.2423 -1.0626 -0.7577 -1.4884 -2.2571 -1.1934 -0.0465 -1.2705 1.0351 -0.1726 0.9698 1.5486 -0.2209 -1.292 -1.2532 -0.8482 -2.1542 0.4901 -1.8134 0.8634 -1.4402 -0.1017 2.5864 -2.0827 -1.254 -2.6968 -3.0425 -2.1963 1.9182 1.8207 2.4313 1.8081 0.7452 -1.5677 -2.6681 -2.8619 1.8959 -2.1911 0.1893 2.3857 -0.0042 -1.7715 -1.9649 -0.0564 0.9221 -0.213 1.4335 -0.3931 0.351 -0.3325 0.1364 -0.4609 -0.405 0.0052 0.4334 0.0477 0.9587 0.5386 0.9952 -1.5878 0.5992 -0.5254 -0.3718 0.1566 -1.4092 0.132 0.6999 0.6508 1.2188 1.1943 -0.9778 -0.0382 -1.5008 -1.3754 0.3573 -0.2573 1.3534 1.3925 -1.9327 -1.5003 -2.3074 -1.0076 -1.9627 0.7349 0.681 1.6446 1.6052 -1.4233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D448E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.8676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18341602737438081559 10319926 262 11242245303665146871 10835480 77 18201436944217258727 10906281 52 17560257842618666907 11135609 127 18341044211528159416 11315181 36 17060336319644475419 11646440 116 15430036547737009254 11719270 70 17988640775060731246 11724838 91 18343016723131027234 12107698 1 18114177524083884072 12166972 35 18343304748148720416 125118 31 18408325471130594421 13533116 47 17676764272025153210 13782708 43 9223236226142269521 13914758 101 17822005376517099187 14117953 113 18343306951229612012 15131766 46 17972882733467615572 15183329 4 18343310270606835353 15419008 47 16732976522992310620 1577012 14 18336831986787283284 16989713 51 16987424503708808319 20157964 124 18341333310361769426 20511986 3 18411971464504811655 21150785 3 15123502606092076923 21792938 703 14261062246643035605 21859007 373 17531800247638807405 22149856 69 17417269692036368835 23559900 14 18060410336064811051 249057 25 18342747295025977104 3004659 81 18342462526183675394 328310 630 18341903991551742289 397830 11 17169002246815945312 4073 2 18409172129512773195 4325135 7 18273214192348557102 44555599 121 18409173190474962801 504579 68 18202293489033384732 68570916 9 18336546139586996071 99344 41 18412823564636447218 999808 66 10159689240532648885 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.7 24.81 2.86 1.34 13.58 1.41 0.41 7.24 -2.18 -2.72 1.33 -0.97 0.22 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.9 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 50 70 30 75 66 93 46 31 15 64 54 7 92 96 22 78 59 37 80 74 61 68 35 29 44 10 90 56 21 85 39 89 71 20 65 60 63 27 26 88 17 83 87 19 53 11 28 72 62 1 12 69 38 82 94 81 5 77 79 49 97 14 42 45 95 76 36 25 18 32 86 16 40 4 51 58 84 13 57 55 8 48 24 67 91 34 41 3 52 33 6 43 9 47 73 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.33 10 -0.49 11 -0.57 12 0.36 13 0.14 14 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.08 20 0.11 21 0.54 22 0.44 23 0.17 24 0.05 25 -0.11 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.96 36 0.15 37 0.15 38 0.15 4 -0.34 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.69 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 11 22 23 25 rings 5 9 12 13 14 15 rings 6 14 15 16 17 18 19 rings 6 24 26 27 28 29 30 rings 31 0 0 0 0 0 0 0 1 3