56593109 -OEChem-04252410133D 47 50 0 0 0 0 0 0 0999 V2000 -5.1057 -1.4307 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.0793 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 2.5591 -0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 0.5553 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 1.4349 -0.8873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 0.5312 -0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 2.3774 -1.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 0.1153 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 0.8653 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -0.8648 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 0.8795 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 0.7424 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -1.4153 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -0.0758 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -1.7485 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 1.5603 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 1.9978 -1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 0.2515 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.8665 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.7884 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.3189 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 0.8066 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -3.2215 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 2.3436 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -3.6737 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 1.8527 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -4.1251 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 0.7297 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 1.9084 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -1.1031 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.0697 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 0.1018 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0265 0.0683 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 -1.6356 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.8007 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 2.5504 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -0.5656 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -1.1944 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 2.1924 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.9884 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -0.7184 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 0.4235 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -3.5721 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 3.1562 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -4.3768 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 2.2843 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -5.1795 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56593109 > 0.8 > 2 47 31 36 82 22 90 89 5 88 62 20 42 37 77 74 34 78 10 54 73 8 3 65 91 71 38 40 63 45 69 35 25 6 53 50 76 58 80 60 67 23 27 39 1 49 55 16 87 52 19 61 33 43 79 41 11 56 44 4 84 28 7 83 29 57 17 9 72 75 51 30 86 12 59 21 81 66 26 32 13 48 15 24 70 64 14 68 85 18 46 > 39 1 -0.56 10 0.3 11 0.11 12 -0.14 13 -0.14 14 0.28 15 0.28 16 0.64 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.83 6 -0.71 7 -0.71 8 0.75 9 0.3 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 7 11 17 rings 6 1 4 9 10 14 15 rings 6 12 18 20 22 24 26 rings 6 13 19 21 23 25 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8AD500000002 > 95.8057 > 50.809 > 11578080 2 18193278498787797633 12035758 1 18272359855604675130 12422481 6 18263905684406799050 12553582 1 18114197362395042429 12596602 18 17203061750602800155 12788726 201 17184196582768794534 12839892 36 18260821614108802770 12930653 34 18411128117632264749 13140716 1 17974579288424782899 13533116 47 18198350563876107249 13583140 156 18201151071120645269 14081887 123 18408884014685005449 14150022 121 17191764491823491200 14178342 30 18333450915591540957 14223421 5 18337389318770312221 14787075 74 17630319972574163993 14863182 85 18188506729844342878 15142526 21 17702938283093089625 15338160 23 17335324422116574480 15420108 30 18272081729716414215 17349148 13 17240484736322455825 17809404 112 17822560626259180255 17913733 40 18202271499080416986 18681886 176 17969805110211105780 1979834 28 18337126643430244699 21120745 212 16833204434390548534 21304303 172 17548409766989322686 21401589 2 17629740517504796392 21756936 100 17058639893045475280 22182313 1 18042405738581137925 22956985 138 17969778571582309938 23559900 14 18043815273194983277 255183 313 18267283491738327128 392239 28 18131072683600317641 427121 178 18343024432211968018 4340502 62 18060144279561938659 469060 322 18118100679902220247 484985 159 14062567240914070776 5265222 85 18336274544015702774 58260988 521 18335422344772966634 6371380 46 17326892877090983085 6442390 28 18341332296680610538 7064713 232 18269840972415789827 7288768 16 17557401474022708304 81228 2 17688841535366614220 > 518.12 9.58 4.14 1.88 8.94 4.3 -0.26 -3.75 6.51 -1.85 -0.25 -0.62 -0.69 2.06 > 1126.973 > 279.9 > 2 5 10 $$$$