70671250 -OEChem-04262413343D 53 55 0 1 0 0 0 0 0999 V2000 -7.2301 2.2619 1.5497 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7891 1.3475 0.3410 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2732 2.5955 -0.5928 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -2.6888 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -0.5013 -0.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.4786 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 1.2931 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4139 0.1492 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 0.9254 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1712 -0.2914 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 1.7560 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 1.6301 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -0.1225 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -1.4091 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 0.2068 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 1.2702 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -0.2231 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.5237 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 0.6620 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -1.0542 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -1.9393 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 0.2465 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.4874 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -0.5946 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 0.5376 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.4226 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 -1.8417 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -0.8246 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -1.9566 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4546 1.6325 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 2.1438 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 -0.7166 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4551 0.4835 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3081 0.5613 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 -0.6472 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 0.9476 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 2.5768 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8898 2.1172 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 2.4595 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -0.7145 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9335 -1.7069 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 -1.0860 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9838 -2.2894 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 1.8149 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -2.2265 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 1.6758 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.9551 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 0.9584 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 0.4666 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.5120 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -2.7625 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2854 -0.9359 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -2.9274 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70671250 > 1 > 7 20 25 24 16 26 11 23 21 27 8 6 19 3 28 13 4 18 22 14 5 17 12 10 15 1 9 2 > 37 1 -0.34 12 -0.15 13 0.16 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.12 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.14 9 -0.14 > 8 > 8 1 11 hydrophobe 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 6 5 9 12 13 15 16 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04365B9200000007 > 81.6154 > 40.596 > 10 15 18259706684292148305 10299344 5 18113897187025366090 10666366 153 17703802405713671804 10674148 151 18335699477685291360 11135926 11 18260537910107940847 11181472 205 18334584542866995412 11315181 36 18114463457505640895 11456790 92 18408039628768081032 11719270 70 18060703905981384614 12089408 11 18113617910554952966 12539765 74 18341061778450679830 12664476 115 18131633401046314689 13383665 225 18263385667342198788 14251764 18 18334855052264743350 14344974 52 17060329748360154457 14359421 15 16517080716022709594 14429380 56 14045734951080969458 14444916 359 15574712478522336290 14933364 13 18272374191556305159 15183329 4 17846508040777215146 15198563 99 16343161146691043416 15399244 5 18272359889399963369 15419008 145 18335692798695225960 15461852 350 17632856460917735909 1577012 14 18410290307453051815 16989713 51 17416400081950841823 1818759 1 8214139681317573881 20105231 36 14273452562078038264 20554085 129 17561074814102674722 20771845 171 8718558259681558544 21150785 3 11527951171007396586 21585482 111 18335983052764749373 21781051 124 12901553421179158760 21792934 111 17703788086503696306 21927370 108 14779264181374057671 23576562 1 15697420243956784025 24771293 8 18260551151201444885 249057 3 16343702170593155332 2835820 82 17532358787605893162 306946 40 16558738023935861426 3178227 256 14923946773447839772 4073 2 18260274066193701803 4339292 15 16558175151529995087 4461854 278 12035739686894632361 44802255 64 16702020860498742885 5385378 56 18114180800363618707 54039377 194 9439392541926914625 5758199 1 18114184150722510707 5937810 71 17274553027601927657 59755656 520 17895749711882585922 6201320 215 18337666404655320145 636775 72 18342177765626087889 636775 8 9727342559614161977 9980921 7 18187362105404824853 > 579.73 31.59 2.28 1.13 1.56 0.09 0.24 10.85 7.03 -2.93 0.13 2.37 0.11 -2.98 > 1247.478 > 321.5 > 2 5 10 $$$$