5850203 -OEChem-04262405513D 60 63 0 1 0 0 0 0 0999 V2000 5.9815 0.1080 -0.8361 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 -0.0695 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.7961 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.9424 2.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 2.6716 0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -1.9784 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.3683 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.0018 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 1.3157 0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.1222 -2.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 1.5779 0.7542 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2488 0.2732 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 2.5443 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -3.5777 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.7789 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 -2.7127 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -2.9823 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -2.5172 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -2.7825 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -3.7089 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -0.8539 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 0.3574 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.0609 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 0.5784 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 0.8748 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 1.5637 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 0.0245 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -0.1608 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 2.3783 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 0.9112 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0187 2.2159 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 1.0112 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -1.5372 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 1.9822 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 0.3444 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.6101 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 2.8576 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 3.4465 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -4.5828 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 1.7477 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 2.1925 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -3.1925 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -1.7494 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 -3.6416 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -2.0202 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -3.4798 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -1.8699 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.2977 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 -3.7516 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 1.4078 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -4.1568 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -2.7324 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -4.3472 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 0.5187 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 3.3618 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 0.8273 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7029 3.0534 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -1.9261 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0445 -2.2185 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1727 -1.5494 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 21 1 0 0 0 0 8 27 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 10 32 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 5850203 > 1 > 1 25 13 12 17 33 19 42 30 6 11 40 22 43 21 15 23 32 5 27 20 28 3 34 16 10 14 24 31 8 26 9 44 35 36 18 2 29 7 4 41 37 39 38 > 33 1 1.09 10 -0.56 11 0.3 12 0.11 15 0.11 18 0.37 19 0.37 2 -0.65 21 0.27 22 0.01 23 0.62 24 -0.15 25 0.08 26 0.62 27 0.5 28 -0.12 29 -0.04 3 -0.65 30 -0.15 31 -0.15 32 0.49 33 0.14 4 -0.57 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.84 7 -0.73 8 -0.62 9 -0.23 > 7 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 1 11 12 13 15 rings 6 6 14 16 17 18 19 rings 6 8 9 21 22 26 27 rings 6 9 27 28 29 30 31 rings > 33 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 0059445B00000001 > 88.2653 > 55.871 > 107951 10 18040438832169489778 11135926 11 18340481184892866613 11578080 2 17752187406873099245 12236239 1 17895185632415737953 12788726 201 17539422328715547855 13140716 1 17908136930988702299 13617811 41 18408600366143821085 13782708 43 16702017629886841549 14840074 17 17313101964509602828 14931854 50 18200889400585874270 15183329 4 18408885127033990896 15439362 3 18262516971092368457 15849732 13 17821729467923778701 15927050 60 18412539938261312559 18608769 82 18336835298787746147 18681886 176 18337383945756422665 21344244 246 18341050731220047111 23559900 14 18200589340637308072 249057 3 18335425695000697900 27425 322 17313673775650188968 3298306 158 18342457032677839218 3411729 13 18335414617588711331 4058900 60 18187646873270861467 5085150 59 18202558467769100942 5265222 85 18194128636561886412 59755656 215 18413385428173703991 > 634.59 15.59 3.94 1.5 3.44 3.46 -0.01 -9.19 6.04 0.39 -0.27 0.99 0.06 -0.38 > 1342.716 > 356 > 2 5 10 $$$$