54750605 -OEChem-05082423253D 57 60 0 1 0 0 0 0 0999 V2000 -0.9244 1.9914 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -0.3968 2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -0.1726 2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.8747 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -2.5440 0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -2.6687 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.5590 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -1.9226 -2.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.1514 -1.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.8324 -0.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 -0.5965 -0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 0.6396 0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2564 0.2847 1.4026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2766 1.3058 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4122 -0.6676 0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2255 1.6079 0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7495 0.6966 1.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1114 -1.0044 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -1.6538 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -1.2310 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.4245 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 0.9339 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -1.4821 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -0.5210 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 2.1182 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -0.6682 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 1.1975 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 3.7558 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 2.5196 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -0.9195 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -1.1808 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.9218 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -0.1328 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 0.3158 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 0.0821 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 2.0588 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 1.8571 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 2.2475 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 2.3100 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 2.8909 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 1.3343 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -1.2148 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 0.0092 3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 2.0252 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 3.7107 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 3.6975 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 4.7738 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 2.0517 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.9175 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 3.4605 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 -2.8082 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -3.0877 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 1.5323 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -0.3293 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 0.2057 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -0.9582 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 -1.9261 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54750605 > 0.8 > 1 2 3 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 03436D8D00000001 > 126.5111 > 91.448 > 10165383 225 16009036038514311313 11513181 2 17627238848840394951 11578080 2 15719963397595386755 12035759 4 18413102849369240675 12236239 1 18201158767263611779 12553582 1 18262525797297797266 12788726 201 17704083906149183681 12969540 114 17749385970766209043 13140716 1 18117858804803391112 13224815 77 18186802512680433329 13583140 156 17894923918530692147 13782708 43 16588318167339961715 14068700 675 18272358738237931832 14289585 56 18116714015055653805 14294032 229 17344358744527588081 14955137 171 18121812476496434824 15238133 3 16661189369875551536 15420108 30 17407689414941725920 15510800 12 13973391535222168509 16090146 7 17989213621051098187 16752209 62 17846489310667437003 17349148 13 17846501426374566037 17357779 13 17967253070381480484 17909252 39 17700686539151297943 19862831 5 18272085050078866729 20511986 3 18201987842070597420 21033648 29 17022904587693695373 21033650 10 16628589971288251528 21857420 4 15759581275266367879 22182313 1 17823708653098832984 22393880 68 18114454647799670967 23559900 14 17202747281080413451 23569914 2 15360206727650336918 24771293 8 18343867728378643216 3004659 81 18201143408840434423 3388396 114 18269556211769278621 3633792 109 18341602699284840949 376196 1 17829885795951356376 4409770 3 15531373754661808615 5081480 168 17970093147744688476 574716 61 18339636841118519261 6086070 43 17603857935986517882 7808743 9 14129059201454414551 9981440 41 17619069873237762024 > 616.34 10.76 3.15 2.01 0.74 1.06 0.18 -0.72 -5.07 2.57 -0.66 -2.04 -0.01 -1.65 > 1367.156 > 322.5 > 2 5 10 $$$$