54650988 -OEChem-05072414593D 50 53 0 1 0 0 0 0 0999 V2000 3.2454 1.3526 0.7691 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.2352 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 1.2192 2.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 2.5506 0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 1.0237 -0.4323 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4418 -2.1320 -1.7675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.5437 -1.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8119 1.8145 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2252 -0.2250 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3451 0.2573 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 2.4526 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -1.2836 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 1.0637 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -0.8062 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -0.0263 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -0.2564 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 0.8069 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -1.0630 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -0.5282 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 -0.1677 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.0335 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -0.1094 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -0.9205 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 -1.1668 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 -1.0718 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -2.1236 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -1.1995 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -2.2064 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 0.4671 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 2.5614 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -0.5127 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 3.1433 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 1.7230 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 1.8910 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -1.4748 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 1.4549 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -1.9085 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 3.6330 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 -0.4869 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 0.9129 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -0.9957 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 0.6655 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 -1.8805 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6608 -0.3673 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6525 -2.1509 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7244 -0.4013 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -1.3822 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -2.9083 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 -1.2648 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6806 -3.0554 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 54650988 > 0.8 > 1 6 18 17 9 5 15 12 10 19 7 20 8 11 14 13 3 4 16 2 > 38 1 1.45 10 -0.11 11 0.28 12 0.38 13 -0.15 14 -0.15 15 -0.01 16 0.03 17 -0.15 18 -0.15 19 -0.17 2 -0.68 20 0.14 21 -0.15 22 -0.15 24 0.14 25 -0.29 26 -0.15 27 -0.15 28 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.65 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.4 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 5 19 20 23 24 25 rings 6 10 13 14 16 17 18 rings 6 15 21 22 26 27 28 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E86C00000001 > 60.1299 > 45.691 > 10692045 39 17274827939098242055 11115154 58 15430035422893214015 11646440 116 18272091591166430739 117089 54 18050006593740409970 12035758 1 18201424871233274162 12166972 35 18040438802041103085 12236239 1 15357694189157028615 12616971 3 17418367017298372565 12633257 1 17060329751948246480 12778500 126 14476964446202331774 13140716 1 17986937713416935326 13150687 139 7853576846654616504 13533116 47 18411698824402163400 13673619 4 18334293141703840308 13685833 64 18334575737376884338 13782708 43 18187078477746995911 14341114 176 18336546105158393473 14347424 109 18201717375089844048 15183329 4 13479130194848943407 15238133 3 15339119065323602354 15475509 35 17895460454883597250 17980427 23 13398334794652870801 1979834 28 17846780685338400678 21130935 74 18339644546606690563 21150785 3 13767929031185984111 21267235 1 18409733941367581662 21360443 126 9799402309667643937 21521239 73 14923946734682318826 21682296 61 18335984190693010747 21792934 111 18202005400872713305 22223350 30 17772739709689234147 22956985 138 17908709428217852870 23522609 53 17898321379274929989 23559900 14 17603870057054204957 2838139 119 11959727140661142259 3004659 81 15719393953799269031 3178227 256 18272932718026071678 34797466 226 16732985362040267052 4340502 62 15267345119252093198 439807 62 17822008670699389315 465052 167 18409728439957820934 5104073 3 18341608196426411320 59682541 52 11458692924614469971 59755656 215 17749105578464480115 8863177 126 18187930628869794835 > 552.51 18.24 2.47 1.48 20.09 1.16 -0.18 -11.94 -4.15 -2.49 -0.45 -0.5 -0.23 1.33 > 1180.02 > 305.8 > 2 5 10 $$$$