456926 -OEChem-04192410343D 53 56 0 0 0 0 0 0 0999 V2000 -5.8649 3.0757 1.1879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -4.8254 0.2887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 0.2553 -0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -0.1962 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 0.8699 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.3805 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 0.5764 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 1.1114 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -0.5164 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.3194 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 0.7406 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.6157 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -0.5664 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -0.4610 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -1.0541 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 3.0939 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 1.3948 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.5223 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 1.5833 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 1.7152 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.0967 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -1.9621 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 2.1052 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 2.2372 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -3.1193 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -2.9846 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 2.4321 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 -3.5634 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 0.0743 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 1.4229 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 0.4167 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 1.6312 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 0.9858 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 2.1655 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -1.5712 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -0.3564 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -1.3616 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2397 -0.0143 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -1.4891 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -0.9247 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -2.1148 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 -0.7814 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 3.4192 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 3.5261 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 3.5312 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 1.3324 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 1.5678 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -1.7612 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -1.5207 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 2.2515 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 2.4872 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -3.5609 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -3.3202 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 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 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 M END > 456926 > 0.8 > 2 8 5 7 4 3 1 6 > 37 1 -0.18 10 0.27 11 -0.18 12 -0.33 13 -0.15 14 -0.2 15 0.27 16 0.18 17 -0.02 18 0.05 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.18 3 -0.81 39 0.15 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 7 0.27 8 0.45 9 0.27 > 5.2 > 7 1 3 cation 1 4 cation 1 5 cation 5 5 11 12 13 14 rings 6 17 19 20 23 24 27 rings 6 18 21 22 25 26 28 rings 6 3 4 6 7 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0006F8DE00000002 > 88.5641 > 35.526 > 10074138 170 18340195336800353979 1100329 8 18410295817310867997 11036077 4 18336540543228408426 11545043 162 18059858385596669014 12422481 6 18056228927551681947 12597179 24 18201160936233016263 12616971 3 17458344122751164276 12633257 1 18412539878384549344 12643181 29 18270129994499996398 12788726 201 18122918773903805095 13004483 165 17982178013321513135 13052359 8 18411140229961993133 13134695 92 17477210896075380383 13140716 1 18411702123222246892 13540713 4 17845112726088405622 13540713 5 18188784975359120628 13583140 156 17132110252229644206 13692114 37 18272931631573152919 13726171 33 18123218885551228740 14068700 675 18193268817852196375 14178342 30 18341900692578840398 14844126 61 18271796973331740455 14866123 147 18334857234045099235 15042514 8 18409453587182338429 15131766 46 15938696014587972988 15420108 30 18193835938835702737 15927050 60 18338242540073885799 16728300 4 17170386308638602161 16994733 274 15768934533501180889 19301679 30 18338810029544312959 20554085 129 17986103024988045529 20642791 105 18412546543983368939 21033648 29 17418367000709022066 21424621 283 17773041856248705481 21639891 77 18130790105001647937 21703447 108 18050846925207194176 22122407 14 16343693349178982928 22182313 1 17702970083094058070 23558518 356 18118415170208443941 23559900 14 18044922717680030844 23598288 3 18269281316565154503 244849 19 16915968212974638636 25147074 1 18188222012520628508 25269216 80 18190767365471431934 3027735 51 18411139168683915747 312425 54 18339063918952624498 38695281 34 18191866713457751205 4073 2 18272931614456743078 44880168 125 18116992188062635486 484985 159 18187357761963792591 5080951 261 18125690514427221902 5104073 3 18411130377671377056 5486654 36 18041281058059865882 56633871 153 18043242454082228082 59755656 520 18341614750904778621 6669772 16 18197221339132165895 6691757 9 18342174436503505401 9981440 41 17489583416115976110 > 565.02 13.62 4.89 1.6 23.12 4.58 -0.32 -0.41 -5.71 -11.72 -0.62 0.65 -0.1 -2.23 > 1206.723 > 318.3 > 2 5 10 $$$$