2977 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 10 14 46 4 5 6 24 7 8 25 11 12 13 26 27 9 28 29 10 14 13 16 15 30 31 32 33 34 35 36 18 17 37 38 39 40 18 19 41 20 42 43 21 44 45 22 47 48 23 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 6 24 3 1 4 3 7 8 25 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 -0.6906 -0.1704 -2.5473 -2.0056 -2.1221 -4.0492 -2.8522 -0.5695 -4.3353 -0.0171 -2.4264 -2.7793 -4.8613 0.2376 1.3223 -5.1966 2.1129 1.5701 3.541 4.5269 5.9875 6.9354 8.3892 -2.038 -2.0228 -4.1549 -4.5049 -2.531 -2.6616 -3.4984 -1.9773 -1.9837 -2.4704 -3.871 -2.4597 -5.9406 1.7461 -5.0506 -6.2619 -4.9379 2.1964 3.6489 3.8273 4.2784 4.402 0.5457 6.1229 6.2326 6.7106 6.7867 8.6546 9.0492 8.5801 1.8965 -2.832 0.8498 -0.563 1.8923 0.7986 -1.3895 -0.4873 -1.1556 0.7108 3.3209 1.7386 -0.1717 -1.6363 0.7585 -2.0879 -0.3885 -1.5875 -0.3265 0.0224 0.0114 0.3367 0.2895 1.1753 -1.0955 0.5106 1.7891 -1.2155 -2.4546 3.5283 4.0692 3.4911 2.5562 1.7546 0.8274 -0.0512 1.6992 -3.1206 -1.8537 -2.0247 -2.4756 0.4055 -1.289 1.011 -0.6938 -3.4867 0.7411 -0.9756 1.3337 -0.3787 -0.7059 0.5265 1.0151 0.3014 -0.7702 -0.9731 -0.6802 0.1045 -1.3174 0.3107 -0.227 0.2261 0.2329 -0.3953 1.4824 -0.5184 -0.2662 0.6354 1.0265 0.5939 0.1433 1.019 -0.1114 0.3502 -0.8048 -0.3623 -1.8956 -1.6437 -2.3718 -1.2342 1.3444 0.1221 -0.453 0.2695 -1.3835 2.1458 1.4244 1.992 -0.5666 0.9807 0.6935 0.9288 2.0885 0.0965 1.8305 1.4636 -0.5181 -0.9337 -0.7087 1.1575 0.7609 -1.2011 -1.622 0.0079 -1.2027 0.4349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BA10000001B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.663 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18200577143256552715 10411042 1 18050848024740447127 10591671 39 18334583460218725606 10670039 82 18411417277118046012 10730089 173 18410011044510677038 10906281 52 18269270154641763357 11315181 36 18186240636648287692 11578080 2 17170377529777910911 12011746 2 18342167878167546055 12166972 35 17676490592366417068 12236239 1 17822005402962201002 12390115 104 18131076974320346168 12403259 415 17988914575104411912 12596602 18 17675918794695599434 12616971 3 12895066341293237432 13140716 1 18054502775451994203 13288520 33 18411136952427309373 13631057 29 17894912983507163171 14787075 74 18114179808431680739 15042514 8 18197496435697618367 15183329 4 18410858716932119422 16945 1 18340481193413950005 17093844 174 9367341518803418588 17980427 23 17822020769722495836 18335252 98 18334582360675845530 18608769 82 18341050826189290922 18681886 176 18262232326572426048 19427546 20 18260545593846527541 21236236 1 18343303639140036848 21267235 1 18339924922018824135 2297311 6 18411420634874642436 23366157 5 17901948535101615946 23402539 116 18272642484877724367 23559900 14 18336815472511819361 2748010 2 18057036905236001815 335352 9 18409441502109536821 34797466 226 17846508080270989796 350125 39 18412826893193767280 4325135 7 17749108906636372622 497634 4 18113614565002309012 5104073 3 18270111302221737834 5486654 2 18409725175345066327 59755656 215 18131633370201191918 59755656 520 14764346050304636908 9709674 26 18197208149419286279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 14.85 2.49 1.07 34.98 0.72 0.07 -0.44 -1.69 -3.48 0.03 -0.56 0.12 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 27 38 40 5 44 17 49 10 46 47 29 45 12 39 48 26 15 25 32 11 34 3 20 31 43 41 22 42 33 28 2 35 37 13 9 24 6 16 30 18 21 23 8 36 4 14 19 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.08 13 -0.29 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 36 0.15 37 0.15 4 0.14 41 0.15 46 0.45 5 0.28 6 0.14 7 0.14 8 -0.14 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 11 12 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 8 10 rings 6 3 4 6 7 9 13 rings 6 8 10 14 15 17 18 rings 23 2 0 2 0 0 0 0 1 9