60138208 -OEChem-03282405153D 54 57 0 0 0 0 0 0 0999 V2000 1.1186 2.0454 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 0.6211 0.4075 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9819 2.2116 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -2.1221 -0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -3.8163 1.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 0.2091 -0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -1.5164 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 2.4709 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1074 1.1342 0.6318 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9805 -3.1483 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -2.5179 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -1.8677 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -3.4208 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -2.7938 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.0132 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 0.9548 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.7858 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 0.3733 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.8263 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.0765 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 1.0550 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 1.0272 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -1.3693 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 1.9053 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 0.4752 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 1.6362 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 1.6147 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -0.7218 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 2.7760 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 2.7616 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -2.8214 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -4.0839 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -1.7154 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -3.4098 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.7974 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -1.3350 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -4.2271 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -2.5334 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -1.8683 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -3.1392 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -3.9309 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 0.8614 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 0.8713 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 1.9627 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -2.3058 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 1.8408 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 1.8123 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -1.1823 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5831 3.2072 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 3.5127 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 1.8713 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 3.1967 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 1.8497 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 3.4898 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 27 2 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 2 -1 9 1 M END > 60138208 > 0.8 > 1 6 8 9 2 7 10 5 4 3 > 38 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.54 17 0.12 18 0.09 19 0.18 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.52 30 0.37 4 -0.81 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.24 7 -0.63 8 -0.84 9 0.91 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 8 cation 6 17 20 21 24 26 27 rings 6 18 19 22 23 25 28 rings 6 4 5 10 11 13 14 rings 6 6 7 15 16 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0395A2E000000001 > 118.8161 > 61.008 > 10074138 170 18040721393862213683 10675989 125 17619066127841818825 10906281 52 17988934331527068892 11007060 377 18341328921095187993 12166972 35 12679162925847090289 12236239 1 17131545016916232789 12422481 6 18052574129494761707 12597179 24 18339364067766759255 12788726 201 18265602350980973299 13140716 1 18341333289055894078 13540713 4 18200610150128254206 13583140 156 16877652444428448980 14790565 3 17985552139086380041 15338160 23 18264775526620948900 15927050 60 18336543803225358003 20642791 13 18410576223341713391 21033648 144 18340761551319564068 21033648 29 18042966471598757572 21049683 118 18265872714839768795 21236236 1 18341047496956185742 22182313 1 17988380233885957870 22224240 67 18336831884404666537 23558518 356 17970636409172391585 23559900 14 18200594679977865726 244849 19 17773342087220659759 283562 15 18337383954779036039 335352 9 18131069274287659156 34797466 226 13326269504028279904 350125 39 18198343064256800164 3759504 43 18335421240470291341 404807 14 14397901639570318094 4058900 60 18049169869459110641 4073 2 18410574003259793738 4258327 124 18115040695850334284 4340502 62 18267879281075224157 4409770 3 18339635759066725055 469060 322 17240479242880189671 5104073 3 18338223943539909282 5171179 24 17558252491927774377 563151 248 17749104453029691530 59755656 520 18335137544663114253 6669772 16 18264206911774566539 7288768 16 18339925918224247101 7399639 24 17826237290221770413 9981440 41 16839618292935360857 > 569.89 13.26 4.24 1.45 14.17 3.49 -0.06 -10.93 -2.41 -6.66 -1.61 -0.89 0.3 2.11 > 1235.278 > 311.4 > 2 5 10 $$$$