54586128 -OEChem-04242408343D 51 55 0 0 0 0 0 0 0999 V2000 4.3612 -2.6316 -0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 1.2841 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -1.9326 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4224 0.8077 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -1.1505 0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 1.6186 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -0.0687 1.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -0.3733 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 1.0290 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -0.1664 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -0.5413 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 0.8236 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -0.9498 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 1.8029 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 1.2159 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -0.5651 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -0.7936 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -1.4405 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 1.5286 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -0.2001 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 1.1046 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -1.1662 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -1.3719 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 2.4232 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 1.4432 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 -0.8277 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.4770 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -2.5995 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 2.7496 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -3.3310 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 2.0309 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8314 -0.2291 -2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -2.0359 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.8886 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 1.8749 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -0.1348 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.6517 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 0.8366 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 1.8657 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 -2.1859 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 -0.5664 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 2.7961 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4500 2.4612 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3299 -1.6265 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 -2.9149 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 3.4238 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 -4.3133 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 1.9445 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5531 0.2097 -3.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3493 -1.0350 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 -0.5987 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 54586128 > 1 > 1 23 24 6 5 12 10 25 16 15 9 21 18 13 11 17 7 3 8 20 19 22 14 2 4 > 46 1 -0.28 10 0.09 11 0.36 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 0.44 17 0.54 18 0.09 19 0.09 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 -0.01 32 0.28 33 0.15 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 18 23 28 30 rings 5 2 19 24 29 31 rings 6 20 21 22 25 26 27 rings 6 5 6 8 9 11 12 rings 6 8 9 10 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340EB1000000001 > 86.343 > 60.952 > 10162869 55 18273207600191001182 10554248 39 18341055142119207670 10835480 77 18335142028672528224 11408170 132 18335706005265896212 11475781 23 17167863075428567569 12082328 90 18412547614031573427 12124843 1 18337655453332260821 12539765 74 16733273464905824032 12838862 33 18341327907783814120 13008946 170 18060133276494348480 13383665 225 17749690519025120964 13533116 47 18343310249685360962 14040221 8 16805610227623375510 14400156 413 18409164446370441164 14856354 85 14057009351791284571 15064981 113 17203047358193972709 15064986 266 18413111659460072889 15082195 135 18115039583928746484 15183329 4 17560804342483204917 15276724 80 18412547591607983221 15419008 91 17748824159121656613 1577012 14 17918003763030388865 20028762 73 18059298647741468742 21150785 3 17346604109688588761 21279426 13 18259993664831727683 21781051 124 12103568635893471972 21792934 111 18410569566384822512 23081809 10 17846227635136488019 23522609 53 17630638710608540712 23559900 14 18341894147418063857 23576562 1 18195806504170020205 24771750 20 17466245427102933140 249057 25 17774171101913414338 255183 451 18056494863853667606 3633792 109 18409451353772795513 4073 2 18114472274192896018 4169191 19 18335995262797420865 4516262 110 18341334504958965276 45377200 153 15554164895474793917 504579 68 18131079246610934942 57359948 33 17675927595252271068 6328613 192 18408045126130982097 6698420 124 18042418954628187617 9962374 69 18271802385871644486 > 620.12 26.72 2.87 1.56 35.03 0.77 -0.64 -2.12 -14.33 -7.92 -0.5 3.97 -0.03 0.2 > 1392.57 > 328.3 > 2 5 10 $$$$