56589427 -OEChem-05102401083D 47 50 0 1 0 0 0 0 0999 V2000 1.0714 -1.9170 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 2.3223 0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.5876 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 3.3597 0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.2938 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 1.1235 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -1.0651 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 0.1402 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 0.1416 -0.7144 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5837 1.1569 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -1.0266 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.4698 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -0.1931 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -1.0314 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 2.4878 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.9800 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 2.0996 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -1.9736 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -1.0036 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 1.5909 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.9909 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.9692 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -2.0209 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -3.0145 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 1.7154 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.6330 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -2.1154 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -0.6489 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 0.0415 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -1.1869 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 0.3643 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 0.3206 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -2.0336 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.1504 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -0.4873 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 4.4805 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 3.9087 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.2414 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 2.2078 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.5607 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 1.6247 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -3.7733 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -1.0375 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -2.1436 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -2.7697 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -2.0395 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -3.8066 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 10 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 56589427 > 0.6 > 1 2 5 7 6 8 3 4 > 27 1 -0.57 10 0.03 11 0.49 12 -0.12 15 0.49 16 -0.14 17 -0.04 18 -0.14 19 -0.15 2 -0.62 20 0.14 21 -0.15 22 0.14 23 -0.15 24 -0.15 3 -0.45 36 0.4 37 0.4 38 0.15 4 -0.5 42 0.15 46 0.15 47 0.15 6 0.14 7 0.06 8 -0.12 9 0.42 > 2.2 > 9 1 1 acceptor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 23 24 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 10 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 035F7C7300000001 > 83.0966 > 47.501 > 10162869 55 8645904756328036093 10906281 52 18271535203717828948 11578080 2 17130126836073791721 11582403 64 15237424367603763383 12035758 1 18339657684863682897 12293681 25 18199765673331538583 12293681 4 18409447025195139351 12363563 72 18264208200132867050 12553582 1 18052826028930616822 12788726 201 18409719651927121763 13134695 92 17977383068518322615 13140716 1 18341614870773706496 13583140 156 17241058608346562248 13965767 371 17627253456071472545 14223421 5 18339642368825941800 14790565 3 17112706337148017669 14844126 61 18339346522899513866 15420108 30 17482291695803434187 16945 1 18199743657033558924 20567600 347 17829898629207687081 20645476 183 17678476180941855828 20691752 17 17831872252310714556 21524375 3 17905046945729916829 22182313 1 17988377983491841366 23184049 29 18335144249275907306 2334 1 18125998505989153356 23419403 2 17684620488241101815 23493267 7 18265062345027131210 23557571 272 18411421717702364174 23558518 356 18195817266788111053 23559900 14 17387677543607540214 23728640 28 18264482897508552386 2748010 2 18199462349687342188 31174 14 17542517470921904251 3380486 145 18131360721060397491 3383291 50 17904766578876959138 35225 105 17968668111739030395 352729 6 18341615893060247636 463206 1 17608369369804315154 57527295 17 17828729010623452191 58807428 26 17763179142273371936 81228 2 18335994098786735237 9709674 26 18200312117983629716 9981440 41 18057309609900238250 > 473.1 6.34 3.99 1.62 6.92 2.12 0.1 -1.89 0.18 -4.26 0.89 -0.66 -1.33 0.76 > 1042.204 > 255.9 > 2 5 10 $$$$