46948517 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 8 8 8 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 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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 28 28 29 31 31 31 32 32 32 33 34 34 34 35 35 35 25 64 30 33 9 10 12 10 17 13 33 43 26 30 50 27 34 35 15 17 13 12 14 16 36 16 18 19 20 24 37 38 21 39 22 40 23 41 25 31 25 32 28 30 29 42 27 44 45 46 47 29 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.8211 4.9705 -6.0294 -1.6895 -2.9691 -5.0629 3.4428 5.8554 -0.9536 -2.9128 -2.2283 -1.3463 -3.853 -1.859 0.3851 -3.5294 -1.7604 -2.8446 -0.5248 1.4202 -2.4959 -0.1762 2.7134 0.643 -1.1618 4.4024 4.9119 2.9713 1.9361 3.7933 -3.5651 1.2575 -6.0513 7.1727 5.959 -0.3769 -4.1521 -1.5366 -3.8865 0.2594 1.2055 -0.1518 -5.2418 3.8927 5.2134 5.3451 4.038 3.9708 2.1365 2.481 -4.5582 -3.3822 -3.5925 1.901 1.3927 1.6149 -6.9345 7.5906 7.8766 7.1408 6.6498 6.3093 4.9884 0.1338 5.7187 -2.1528 0.5023 -1.9214 -3.6204 -1.6242 -0.6524 2.126 -3.0636 -2.3117 0.3883 -0.5992 -1.2761 1.7855 -3.1079 0.0073 -4.0902 2.7061 2.1858 -2.4329 4.0268 3.5065 -2.4757 -3.8259 4.427 0.1637 1.2999 -3.1936 -3.8686 -1.7721 4.998 3.9161 -0.7156 1.4885 3.4576 -0.4324 0.858 -5.1476 2.4098 1.4971 -1.9159 -4.3558 -2.6106 0.5564 -0.4884 0.9199 1.8962 -3.2357 -4.4261 -0.3305 4.536 5.3909 5.8301 3.0783 4.6987 4.2735 -1.2339 1.3216 2.1152 0.5298 4.0861 3.416 3.9661 5.8594 -1.1371 -0.0463 1.5294 0.0081 0.6947 1.3473 0.8435 1.4196 -0.1796 0.543 0.0006 -0.2619 0.8221 -0.297 -0.7191 0.5646 0.2497 -0.6531 -0.2233 -0.0725 -0.9357 -0.5057 -0.5935 -1.8869 -0.862 1.5522 0.6777 -1.7613 -2.4082 0.0804 -1.3146 -0.4219 1.6586 1.4689 0.8192 -0.7134 0.7768 0.2637 -0.7423 0.0813 0.8596 -2.4065 1.5172 2.4392 1.8904 -0.2572 0.3829 -2.1864 -3.3184 0.8634 -1.3172 -2.3202 -0.6032 -0.1328 0.332 -1.3934 2.068 0.4693 2.0289 1.9952 1.3923 -0.2186 0.8372 -1.0468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC60A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.8189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 12107183 9 18124023530393908281 12788726 201 17914021387470064455 13561361 72 18340203119307467984 14394314 77 17981322283779631656 14725015 67 18269269243412806195 15160629 57 17843114801696744957 15406563 47 18130240349336361525 15840311 113 17606657366660581571 15961568 22 18266460914964470910 16067690 210 18129956585104503730 16110190 28 18195247719981240080 17627616 140 16466155506633789342 21033648 144 18334019384588824942 21049683 118 17054424460037901585 21796203 349 17624669290546454632 24771293 8 18334289839269875683 25019877 29 16808408359550747078 474144 1 17700967748451583428 5047190 48 18409448055602278868 50677037 204 17326351930777141720 5776283 40 17977376463554940942 6036956 94 18270692965116111196 6608658 132 17975430027236701278 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.77 12.49 8.6 1.63 12.24 6.55 -0.27 5.18 8.88 -1.55 -4.66 0.3 -0.62 5.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1475.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 26 72 60 49 59 79 94 71 97 85 51 99 10 95 54 76 29 41 83 74 82 66 91 56 55 50 84 92 80 22 53 13 38 103 44 46 34 98 70 9 108 87 25 90 62 105 77 5 67 101 81 47 31 96 63 37 69 93 57 27 43 109 18 106 8 107 73 89 102 75 45 16 24 88 58 100 19 17 68 21 104 36 42 30 86 65 7 61 4 15 48 39 33 6 52 64 28 20 35 78 2 32 12 3 40 14 11 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.53 10 0.14 11 -0.03 12 -0.18 13 0.15 14 0.03 15 0.05 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.14 23 0.09 24 -0.15 25 0.08 26 0.3 27 0.27 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.14 32 0.14 33 0.57 34 0.27 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.37 48 0.15 49 0.15 5 -0.57 50 0.37 57 0.06 6 -0.54 64 0.45 7 -0.73 8 -0.81 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 3 4 5 10 cation 5 4 5 9 10 17 rings 6 14 18 19 21 22 25 rings 6 15 20 23 24 28 29 rings 6 4 10 11 12 13 16 rings 35 0 0 0 0 0 0 0 1 8