6880170 -OEChem-04252412083D 58 63 0 0 0 0 0 0 0999 V2000 2.1153 -1.7980 -0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 2.5330 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.5527 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 0.7045 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 1.9534 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -2.7339 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.0969 0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.7511 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0185 0.3366 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -0.8257 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 -1.0560 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 0.4270 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 0.2604 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 1.2079 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 0.4941 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 1.2402 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.4949 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -0.6809 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 1.8004 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 0.7850 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -1.3846 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.6153 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 3.0470 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -3.2483 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -2.4359 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -4.6311 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -3.0476 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -5.2294 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -4.4343 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 1.6559 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 2.7560 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 3.9582 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 4.5784 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 3.6709 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 -1.7465 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 -0.6436 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -1.5611 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3537 -1.7248 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.2836 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -0.4551 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 0.7337 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 0.0758 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 2.2180 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8135 0.9087 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 1.3450 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -0.3966 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 2.0542 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 3.0143 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.9274 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 3.1661 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -5.2708 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -2.4386 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -6.3108 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6901 -4.8871 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 0.7896 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 4.3698 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 5.5635 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6442 3.6821 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 7 25 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 6880170 > 0.8 > 1 8 4 5 14 15 7 11 2 17 12 3 13 10 16 9 18 6 > 41 1 -0.57 10 0.14 12 0.14 14 0.14 15 0.3 16 -0.29 17 -0.09 18 0.72 19 0.45 2 -0.28 20 -0.03 21 0.26 22 0.11 23 0.06 24 0.31 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.42 30 0.47 31 0.05 32 -0.15 33 -0.15 34 -0.01 4 0.51 47 0.15 5 -0.58 51 0.15 52 0.15 53 0.15 54 0.15 55 0.06 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.65 9 -0.28 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 6 acceptor 1 8 acceptor 3 4 7 22 cation 5 2 31 32 33 34 rings 5 4 17 20 21 22 rings 6 24 25 26 27 28 29 rings 6 3 5 17 18 19 20 rings 6 6 7 21 22 24 25 rings 6 9 10 11 13 14 16 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0068FBAA00000001 > 75.732 > 56.118 > 10050765 1 18265898132668105748 10319926 262 18342163510644625656 10411042 1 18050286174762721211 10940486 97 18261116287299111556 11136131 41 17899415277828089243 11297750 10 17984695877842883697 11443803 9 18187925033176150785 11445158 3 14201984322677416119 12107183 9 18262230011505789672 12788726 201 18045498866653391955 12977781 61 17916044411439749838 13008946 267 17620762687020842329 13248334 5 17546165200074663043 13540713 4 18129677321856959422 13540713 5 17969233402682412596 138480 1 17040638289622778079 14394314 77 18260544512189768112 15021287 119 17167868573061027636 15230672 131 18337669699274830186 15439362 3 18124877850553506983 15890870 6 18266737992201164653 15927050 60 18338514132230640811 19301679 30 18121223344095972171 19319366 153 18054502501423471549 20505436 4 17968374533380962827 20642791 105 18411702127295180969 21639891 77 18130227167922793409 23522609 53 17749970933234411148 23559900 14 18195238039056187922 23929065 36 18269260421892144155 3504750 166 18056482979067755399 3534868 343 17541103503221562029 4073 2 18411699881570480470 4144715 1 18337675342840193000 4403749 210 18130498739253213486 4409770 3 18409165546224005275 5028188 123 18408893954362643244 563151 97 17981889636280325169 6009941 240 18343582924348175184 6086070 43 16415181391761221474 6376802 90 18341901761677998702 6669772 16 18197220239804901079 6691757 9 18341335513527128785 6698420 124 18128545864114521729 9831232 110 18271820000028138494 9896288 288 18334861636386870419 > 658.08 20.86 6.71 0.75 43.87 3.45 -0.05 -10.33 -2.23 -20.22 -0.55 0.5 -0.13 0.78 > 1472.151 > 343.9 > 2 5 10 $$$$