20101086 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 16 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 24 24 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 12 19 24 29 23 7 8 11 9 10 12 12 23 9 34 35 10 36 37 38 39 40 41 13 14 21 44 22 45 16 17 42 43 18 46 47 20 48 49 24 50 51 23 26 27 52 53 25 54 25 55 56 57 58 28 59 60 61 62 30 31 32 33 32 63 33 64 65 66 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 19 1 23 26 28 59 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 -0.9778 5.4687 -1.991 -5.2823 -3.521 -3.0154 -4.2398 -5.4007 -3.0717 -4.8975 -6.1332 -2.693 -6.6553 -6.4647 7.9802 7.1338 8.4493 6.7133 -0.6634 9.3559 -7.5087 -7.3181 -1.934 5.8358 -7.8401 0.5483 9.8515 1.8228 4.2674 2.3189 2.549 3.5412 3.7714 -3.8477 -4.6647 -6.4455 -4.821 -2.5899 -2.3437 -5.5344 -4.9687 7.4038 8.8582 -6.4053 -6.0876 7.7049 6.2442 8.9872 7.5731 6.1706 7.5981 10.2181 8.8106 -7.9126 -7.5792 4.9565 6.3864 -8.5045 0.6243 9.014 10.4954 10.4308 1.7648 2.1785 3.9229 4.3178 1.7339 1.449 5.3413 -1.3064 0.9663 3.2719 -1.2293 -0.1913 -0.3694 1.1055 -2.4053 2.0347 -2.7973 -3.114 -2.7651 -1.7359 -3.9276 -0.5887 3.4044 -4.9173 -3.898 -4.2145 4.1336 0.42 -4.6065 3.9961 -6.0109 3.3362 2.0708 3.2213 2.8184 2.5885 2.1857 -2.226 -0.804 -0.0363 -0.4162 -0.8524 -0.3234 1.3823 1.9105 -3.165 -2.2639 -2.2764 -2.8257 -1.3388 -2.2283 -3.5216 -4.458 -0.9789 -0.0793 -4.3887 -5.3707 -4.2055 -4.7644 -0.1149 0.861 -5.4634 5.0704 -6.5769 -6.7097 -5.5883 3.6201 2.9061 2.5016 1.8212 -0.0045 0.7229 -0.6601 0.0026 -0.1571 -0.4551 -1.0233 0.9449 -0.5403 0.3105 0.0802 -0.2322 1.3129 -1.0746 0.3767 -0.3756 -0.5031 0.5419 -0.2253 0.2297 1.3908 -0.9968 -0.4713 -0.1857 0.2361 -0.1873 -0.7044 0.0484 0.5006 1.3471 -1.024 1.5732 -0.7979 -1.2605 -1.9411 1.2409 1.8486 0.3191 -1.3592 -0.5385 1.0518 1.2202 0.8029 2.2331 -2.052 -1.2234 -0.7865 -1.369 -0.8962 1.4123 0.944 0.6524 1.0653 2.3509 -1.8962 -0.5679 -1.0246 0.2966 -0.3416 -1.1245 -0.1611 -1.5315 2.1934 -2.0426 2.5869 -1.6626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0132B7DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10209105 3 18409445895692508983 10258705 36 18269836407826520386 11463208 1 18198346148740138566 11478447 30 18335975372867650498 117089 54 18408044026482204330 11761917 116 18410017629091077268 12013929 27 18260269625660767436 12061779 8 13325435090893704552 12124843 1 17822010904731041398 12717326 120 18198632022095553254 12975358 362 10087356810915788814 13165053 103 18271513278948448631 13383668 90 17462013055467114868 13533116 47 17762056941299137665 1361 4 18409730682047021216 13782708 43 18343017804983101968 14201967 108 18409719656603053538 14344974 204 18411136901547468350 15152005 1 18411136939886202142 15152005 304 18263935495253061034 15152005 77 18340759442322232159 155225 6 9511472120978849108 16067689 391 18187377510059747442 16067689 68 18058742298793183066 19301676 85 18189616210413557739 2026 5 18122621924042057183 208703 8 18336537304606587904 21057603 238 17967807237944400991 21130935 74 18341894129637210384 21792965 2 17618215115006984766 229767 8 18411982455763413330 23569943 247 18411706482650872259 24983565 74 18411409644365582002 2835820 40 9511456724123064062 3504750 166 18129384964297685581 393628 194 9511455615541279058 406291 66 18337388348018285859 474113 269 18125715932682242815 5718773 13 18336824316160581601 6201460 15 18044076978859932154 6441014 3 18411135823019969080 7970288 3 18264485259883210361 9555976 147 17702967915027506873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.29 30.71 9.91 1.14 38.67 6.48 -0.21 73.67 -1.22 7.42 1.07 -0.67 0.14 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 35 38 36 25 32 29 11 20 26 23 40 27 39 28 13 8 19 12 18 22 31 7 15 14 10 6 33 24 17 34 41 16 37 3 5 4 30 21 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.24 10 0.37 11 0.1 12 0.64 13 -0.15 14 -0.15 19 0.12 2 -0.36 21 -0.15 22 -0.15 23 0.77 24 0.28 25 -0.15 26 -0.18 28 0.03 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.84 44 0.15 45 0.15 5 -0.79 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 5 1 6 12 19 23 rings 5 15 16 17 18 20 hydrophobe 6 11 13 14 21 22 25 rings 6 28 29 30 31 32 33 rings 6 4 5 7 8 9 10 rings 33 0 0 0 1 1 0 0 1 1