2977478 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 17 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 27 27 28 29 29 29 16 10 39 20 27 7 17 31 12 25 23 28 8 9 30 10 11 14 15 12 16 32 13 16 21 18 33 19 34 22 23 20 35 20 36 24 37 26 38 40 25 41 42 28 43 29 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 8 9 30 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 3.8353 1.4887 -3.7188 -0.3753 4.1096 -3.4709 -0.1234 1.3063 -1.0966 2.0693 1.8755 3.4028 3.9741 -1.605 -1.4307 3.207 -1.4524 -2.494 -2.3196 -2.8512 5.3164 -1.6711 -2.3938 6.0473 5.4023 -2.7679 -4.6994 -3.6303 -5.9343 -0.3088 0.2249 1.2845 -1.3287 -1.0292 -2.8631 -2.5938 5.8251 -0.9805 2.1515 -2.3327 7.086 5.923 -2.9421 -5.0038 -4.2933 -4.5006 -6.7052 -5.6881 -6.3442 -1.3128 0.8674 -3.4646 1.8693 0.0763 3.2341 0.6741 0.2426 -0.4465 0.3536 -0.2752 -0.0443 -0.569 -1.2314 -0.6314 -0.6808 2.702 -2.2545 -1.6546 -2.4663 -0.9698 3.8458 2.4589 -0.8467 -0.3221 4.6679 -3.8116 4.3213 -4.3317 0.9619 2.0824 -0.3639 -1.0775 -0.0183 -2.8804 -1.8155 -1.3831 4.0979 0.8735 1.6143 -1.1515 -0.2022 5.5519 -2.9442 -4.588 4.9296 -4.6181 -5.2018 -3.5707 -3.1558 1.7705 0.7885 0.2542 1.822 -1.219 -0.5436 -0.5225 -0.1828 0.6426 -1.6792 0.6823 -0.4958 -1.1935 1.1403 -1.6678 0.0455 -0.8641 1.4698 0.4676 -0.4563 0.8306 -0.9614 0.7165 1.8181 0.5963 -0.1881 -0.4313 0.5163 -1.5883 1.0421 -2.5879 -2.232 1.9399 -1.6711 2.5089 -1.3226 1.6321 2.4826 -1.6374 0.7652 2.7625 1.1989 -0.7873 -0.8459 -0.6547 -0.2047 1.1338 1.1886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D6EC600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.6636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.789 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18270977786757795361 11578080 2 18128832858735916364 11991303 11 18043255639367595653 12160290 23 18188226298924272169 12293681 25 17988364758659802374 12293681 4 18411128152777655661 12342043 65 17487648310502030990 12363563 72 18264489662108650794 12549972 3 17844248428587076798 12788726 201 18261406588464665767 12977781 61 17986397698320388822 13052359 8 18336260129351381813 13540713 4 17988932115914424566 13540713 5 17968107425724329124 13583140 156 17988912337669147178 13899415 180 18195521713394011359 13911987 19 16959314530597217316 13955234 65 17256537842786265419 14068700 675 18041553762566048134 15219462 58 18123997262083424746 15324884 4 17846503582849095252 15842332 3 17458643198139876886 15927050 60 18121495752750233267 17980427 26 12282732951959343325 1813 80 18197509630063621647 21033648 29 18053110514722366424 21304303 282 18120350096256956557 22182313 1 17775007847758336926 23557571 272 18343300336579360948 23598288 3 17969809434662689344 244849 19 17773883008618914614 3380486 145 17417516025394808933 376196 1 17483666806729766612 4015057 19 16843876452883457088 4073 2 18339634531154282994 4409770 3 18335416830082346493 59755656 520 18122053204944763460 6086070 43 18119510267533402007 6677587 24 14885293665569808157 77188 2 18193837278686202897 9658208 31 18054239738548111821 9981440 41 17772450331887821782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.99 11.58 5.74 1.93 8.77 3.48 -0.73 -9 1.79 -16.05 0.38 2.54 -0.51 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 151 59 126 49 18 158 103 156 101 140 36 97 130 119 34 70 90 122 78 133 131 115 127 99 93 128 137 125 48 129 145 116 154 27 139 67 66 104 107 150 141 155 61 117 110 96 56 114 124 113 45 77 98 111 71 146 68 94 135 80 153 50 147 105 29 51 72 63 109 46 74 73 106 102 11 91 6 149 79 19 138 108 38 35 148 64 42 83 81 24 143 15 118 44 142 121 123 20 88 54 134 95 62 30 152 82 26 7 37 87 86 136 17 92 40 57 52 89 13 144 21 84 85 65 43 41 5 100 9 47 157 76 14 23 16 58 39 8 12 25 28 112 33 3 10 53 75 2 32 1 132 120 60 55 31 22 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.08 11 -0.15 12 0.31 14 -0.15 15 -0.15 16 0.18 17 0.1 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 26 -0.15 27 0.28 28 0.16 3 -0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.62 6 -0.62 7 0.66 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 6 5 12 13 21 24 25 rings 6 6 17 22 23 26 28 rings 6 8 10 11 12 13 16 rings 6 9 14 15 18 19 20 rings 29 1 0 1 0 0 0 0 1 3