53347986 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 8 8 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 32 32 32 33 33 33 21 22 29 32 31 33 12 20 22 11 21 51 8 9 24 25 10 25 13 14 34 15 16 35 14 36 37 38 39 17 40 41 18 42 43 19 46 47 19 44 45 48 49 21 23 50 24 52 53 54 55 56 26 27 28 29 57 30 58 31 31 59 60 61 62 63 64 65 2 2 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 20 5 21 23 50 3 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 5.8301 1.17 -7.2287 -7.2724 3.1668 3.7186 -0.4782 -1.2717 -1.0844 -2.3669 4.1321 3.9596 3.1815 4.3271 3.8118 3.5805 4.5993 4.3696 4.2225 3.919 4.6161 1.7702 4.9258 1.0106 -2.4456 -3.6855 -4.8705 -3.7076 -6.0777 -4.9148 -6.0999 -7.5993 -7.208 4.8193 5.0212 2.1842 3.2381 5.1551 4.0973 4.1654 2.7707 2.517 3.7717 4.0285 5.43 5.6731 4.4188 4.8534 3.1856 3.2553 2.7288 5.7408 5.3941 4.432 1.1232 1.3338 -4.8777 -2.803 -4.8565 -8.5395 -7.7505 -6.8346 -6.6113 -6.8651 -8.2288 1.4514 -1.4918 -0.7978 0.9959 -0.6571 2.0705 -0.3361 0.2739 -1.1733 -1.123 3.2307 -1.3072 4.3603 4.5535 -2.8276 -0.797 -3.5396 -1.5112 -3.0269 0.1294 1.2627 -0.8126 -0.733 -0.094 -0.2504 0.067 -0.524 0.9675 -0.2145 1.2771 0.6861 -2.0342 1.9255 2.984 -1.0707 4.3079 4.8492 5.171 4.6302 -3.176 -3.155 -0.9284 0.2787 -1.1705 -1.2416 -3.3875 -4.6191 -3.5086 -3.3075 0.5897 1.8425 -1.1068 -0.1549 -1.5972 0.9906 -0.4471 -1.2282 1.4462 1.9844 -2.3675 -1.9053 -2.7957 1.5365 2.9103 2.055 -0.828 0.2939 -0.6817 1.4405 -0.5387 -0.0953 -1.6071 -0.7155 -2.4603 -2.1217 0.6409 0.4767 0.9097 -0.0402 0.3812 1.8695 1.4781 2.9638 2.8652 -1.521 -0.7806 -0.5437 -2.2664 -1.6492 -1.0772 -0.433 -0.8715 0.632 -0.2448 1.2585 0.8202 -0.0747 2.5206 1.4444 0.3434 0.4906 1.8745 0.2853 -1.0959 -0.5971 0.4575 2.09 1.9473 3.948 2.8837 1.3127 1.4218 3.6205 3.088 -2.2566 -0.0997 -1.6391 -3.0716 -2.7241 -1.5657 -2.6332 -1.7005 0.9992 2.0786 -0.5225 1.0017 -0.2584 3.3526 2.1856 2.8952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E069200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17968097582091770908 10554248 39 10447931651029730243 11070050 100 17895470440629760368 117089 54 16592514822946170826 12342043 65 16879061949911264234 12596602 18 18409731764352146299 13533116 47 18040998410188039059 13782708 43 17168421541863945411 14565420 104 18190455155281332896 14849402 71 18408602591796521908 15001296 14 18202288042899470977 15238133 3 17632571626311683298 1577012 14 18410297982796648855 17909252 39 15647888202876334872 21033648 29 16702296824547128007 21344244 78 18268129999764566704 21796203 349 18043512947033629338 21987483 16 18262235655510158755 22122407 14 18271542952186796193 23559900 14 17060344011260652150 3178227 256 18114174273168323816 3663271 9 18410016533574099779 376196 1 17768806821654288628 508180 173 17127906982818678488 5104073 3 18411144654094858195 513532 50 13479132376781961936 57307002 182 18338216263273200778 5912855 24 18265605670722174367 86090 222 16878795880750234395 9962374 69 17895183390401124770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.76 20.39 4.16 2.54 38.79 3.78 -0.8 0.79 -7.03 -9.55 -2.66 -1.29 -1.2 -4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.259 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 2 34 72 84 20 94 101 46 57 28 61 60 85 45 62 65 98 55 38 66 104 69 21 86 70 63 27 81 73 16 75 80 9 59 4 35 88 40 67 47 58 24 64 54 29 18 91 32 102 76 97 41 30 71 26 13 100 44 79 87 25 99 22 77 92 12 33 15 19 56 95 68 37 31 6 43 42 52 78 105 89 74 51 10 8 23 96 7 82 103 14 90 53 11 93 50 3 17 36 83 39 49 5 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.57 10 -0.23 11 0.05 12 0.3 13 -0.2 14 -0.2 2 -0.57 20 0.36 21 0.57 22 0.57 24 0.32 25 0.46 26 0.05 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.36 5 -0.66 51 0.37 57 0.15 58 0.15 59 0.15 6 -0.58 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 25 cation 5 7 8 9 10 25 rings 6 12 15 16 17 18 19 rings 6 26 27 28 29 30 31 rings 33 1 0 1 0 0 0 0 1 2