52062070 -OEChem-04262417423D 39 41 0 0 0 0 0 0 0999 V2000 6.1126 2.4490 1.0963 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 0.5960 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9742 0.7244 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 0.5177 -0.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -0.0919 0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -1.1362 -0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 -1.5919 -0.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.3660 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 1.5304 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -1.0638 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 0.8673 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 1.1564 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -0.1058 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 0.1452 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2866 -1.2155 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -0.5473 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -0.4276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 0.8083 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -1.5472 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 0.9246 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -1.4309 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 -0.1951 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 0.2135 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.1606 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 2.1683 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 2.1786 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -1.6689 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -1.7423 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 0.3141 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 1.6331 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.7955 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 1.7922 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3066 -1.1645 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 -2.1897 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -1.1030 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 1.6957 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -2.5204 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -2.3026 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -0.1196 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 52062070 > 0.8 > 14 89 61 6 40 95 71 79 69 64 74 62 42 77 18 31 93 41 4 88 30 72 90 68 70 21 83 22 97 87 60 44 86 39 9 12 24 49 11 76 78 54 3 58 66 43 33 50 84 1 65 67 16 28 63 25 23 82 46 45 38 92 85 53 96 35 59 56 7 19 5 94 27 57 73 17 13 32 29 47 2 36 37 80 52 81 75 20 10 34 15 48 91 26 55 8 51 > 26 1 -0.18 10 0.3 11 0.3 12 0.45 13 0.57 14 0.3 15 0.06 16 0.43 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.18 21 -0.15 22 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 5 -0.66 6 -0.34 7 -0.34 8 0.27 9 0.27 > 5.2 > 5 1 3 acceptor 1 4 cation 5 2 6 7 14 16 rings 6 17 18 19 20 21 22 rings 6 4 5 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031A67760000000E > 41.8687 > 25.373 > 10 15 18334292102268994224 10554248 39 13900794987107657717 106641 1 18410012177712117330 11045977 3 18335136505745245666 11315181 36 17312827065602439517 12166972 35 14923952262299967615 12236239 1 15913324688949954990 12403259 415 18409441467180313548 125118 31 18201442449959651017 12516196 113 18113901567433189037 12596602 18 18413111649820476011 12616971 3 17846770806670682372 12670543 26 9367352530587933863 12730499 353 18411419497679272630 13167372 99 17775289318081656896 13288520 33 17240486897244718245 13533116 47 17968371244016840722 13668630 136 14056722326856821640 13955234 65 18272082752762538938 1420 363 18260831479421808870 14251752 14 14996275921409849527 14251764 18 17775283889780733207 14251764 75 17842549932557911920 14341114 176 18410293610050553548 146900 427 18131628998008484394 14848160 23 18040714749088623430 14849402 71 17773875479130463905 14933364 13 18411419505720483592 15183329 4 10663829576368599380 15188451 53 16805320024128263659 15348495 7 18336828696620645842 15475509 35 17313933127493283522 16760501 71 18339920545384151336 17093844 174 18113335307062269897 17834072 8 10159699096802143204 17844677 252 18412265000187409500 18222031 100 15285360604984568582 190975 80 18336549425426498451 19433438 28 18261106344818501380 19489759 90 17168142313096601549 21033648 29 18270377435401491896 21130935 74 18410860945313829707 21267235 1 18040724640419483246 21521721 280 18272088322743635434 21623969 137 18341617001072093503 21637258 2 15213014990202328659 21792934 111 18186803578761263693 220451 1 17703787029118718310 22079108 93 18186514424023694850 22122407 14 17131843104799402403 22224240 67 18343299284296659495 23081809 10 16415191265347735687 23198884 109 8214146261645055063 23402539 116 14996281392812998023 23559900 14 18114175337201745052 29717793 49 11602814684206455842 300161 21 13973963177671937669 3004659 81 16226055491583672734 3178227 256 18343017758503261674 3383291 50 17241336892753352195 3545911 37 18411697686921235740 397830 11 18188773975588782849 4340502 62 18113333116154202138 465052 167 18259988150304670174 5104073 3 18263921047061445080 542803 24 16559028285635002037 59682541 35 18335703900525666593 59755656 520 16128370463477412095 > 422.96 19.38 1.76 1.12 6.2 0.35 -0.21 1.33 -8.37 -1.94 -0.16 0.96 0.04 2.21 > 889.445 > 240 > 2 5 10 $$$$