2977 -OEChem-04252403503D 53 55 0 1 0 0 0 0 0999 V2000 -0.6906 1.8965 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -2.8320 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 0.8498 -0.9731 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0056 -0.5630 -0.6802 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1221 1.8923 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 0.7986 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -1.3895 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -0.4873 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -1.1556 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 0.7108 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 3.3209 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.7386 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -0.1717 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -1.6363 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 0.7585 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -2.0879 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -0.3885 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -1.5875 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.3265 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 0.0224 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 0.0114 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 0.3367 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3892 0.2895 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 1.1753 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 -1.0955 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 0.5106 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 1.7891 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -1.2155 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -2.4546 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 3.5283 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 4.0692 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.4911 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 2.5562 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 1.7546 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 0.8274 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 -0.0512 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 1.6992 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 -3.1206 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2619 -1.8537 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -2.0247 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.4756 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 0.4055 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -1.2890 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 1.0110 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -0.6938 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -3.4867 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 0.7411 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -0.9756 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 1.3337 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.3787 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -0.7059 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 0.5265 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 1.0151 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 2977 > 0.8 > 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 > 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 > 4.8 > 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 > 0 > 2 > 0 > 0 > 0 > 1 > 9 > 00000BA10000001B > 58.6437 > 40.663 > 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 > 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 > 968.181 > 259.6 > 2 5 10 $$$$