5517961 -OEChem-05082422013D 57 59 0 0 0 0 0 0 0999 V2000 6.4427 -3.2058 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -0.4644 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6778 -1.5539 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 3.7928 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 3.4122 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6231 -0.4844 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 1.6454 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 3.5497 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 1.0412 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9012 -2.0605 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 1.0530 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 0.6351 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 0.0464 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 0.7532 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 3.0409 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 1.4048 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -1.3195 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 0.8822 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -1.8636 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 2.8644 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 0.3381 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -1.0348 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 0.6417 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.2612 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 -1.1220 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 0.8673 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -1.2872 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 -1.8952 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 0.0941 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -3.9823 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1762 -1.6330 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2258 -1.6325 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1972 -2.7844 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 0.1867 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 1.7780 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.0871 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 1.4975 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -1.9104 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 1.9527 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 4.5552 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 0.9897 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -0.4237 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 2.0341 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -1.6534 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7382 1.9430 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 -2.9708 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7465 0.6356 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 -5.0247 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -3.7045 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -3.9442 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 -2.2697 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1758 -2.0748 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2494 -0.6341 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7578 -3.0593 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9586 -3.5135 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2159 -2.4192 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1383 -3.2648 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 43 1 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 5517961 > 1 > 1 62 50 28 45 22 15 64 14 66 30 59 16 2 58 8 53 44 21 4 69 23 18 9 25 7 19 63 70 65 43 60 3 20 61 57 52 41 73 12 31 48 5 55 47 13 6 40 26 72 27 38 32 68 56 71 11 51 24 46 54 10 34 35 29 37 42 39 17 49 33 67 36 > 44 1 -0.36 10 -0.55 11 0.3 12 0.14 13 -0.14 14 0.62 15 0.69 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.62 21 -0.15 22 0.08 23 -0.05 24 0.1 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.57 33 0.06 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.37 6 -0.57 7 -0.42 8 -0.49 9 -0.6 > 9.4 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 13 17 18 19 21 22 rings 6 24 25 26 27 28 29 rings 6 7 8 14 15 16 20 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 22 > 0054328900000001 > 115.0994 > 65.979 > 10411042 1 18410011035214867525 11135609 127 11242262870250750846 11456790 92 17917162697492481691 11607047 74 18118406382964501660 11672396 167 18268706286119871919 117089 54 18339368457382000530 12013929 94 18411985771741857922 12539745 222 17917716769200479913 12592606 108 18409165533011808987 13248334 5 18049723211059838845 14202775 3 18189056568766726091 14344974 52 8934997067563334731 15198563 99 16009018459202575151 15320294 125 17775281694894222895 15392192 104 16415200126113291500 15510800 12 18041008357606740219 16664035 1 18341049713671422897 16992752 21 18339370678212298500 1754911 235 8142089754302516083 1818759 1 18333453157891452171 19301679 30 18342177717694956748 19841028 212 18336825389532822793 20105231 36 18201444641252860646 20165401 70 18341609378090848647 2026 5 18408601453445903523 21130935 74 18342175514355615576 21197605 99 18341048537378059966 21267235 1 18409729564532513501 25242607 90 18343011220449551499 255183 451 18260267464565185036 2851757 41 18335708273626092531 3711267 37 7997697545300470703 4461854 278 17988927790118298430 54039377 194 18408324393404643453 5718773 13 18409165519800054265 57676310 108 17631187299563201630 6057620 51 18261117345010286156 636775 8 18411423874271897350 6691757 9 16056871447754612181 9962374 69 18338229483525630567 > 623.98 32.58 4.18 0.73 30.56 0.98 0.04 -35.58 -0.88 -2.29 0.16 -0.76 -0.06 0.44 > 1331.713 > 343.6 > 2 5 10 $$$$