24686189 -OEChem-04262404153D 64 66 0 1 0 0 0 0 0999 V2000 7.2072 -0.3409 1.4005 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 0.5532 2.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 -1.6000 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -0.6725 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.2847 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -2.5498 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 3.4020 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5554 -2.8035 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 0.5166 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -1.5725 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 3.2386 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -0.4673 0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8185 -0.1797 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2895 1.9034 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 0.8026 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 2.1542 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -0.7068 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.1821 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -1.8842 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -0.1065 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.1729 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -1.2839 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -0.8057 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 -1.4727 -0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5608 -1.6590 -2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -0.3931 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3396 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 1.8672 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 0.0145 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -0.8748 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 0.9779 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2456 1.3856 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 3.9028 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2318 -1.7973 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 5.3967 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7164 -1.8996 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 -0.3450 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3264 -1.1487 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 1.9962 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 2.6109 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 0.6544 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 0.6899 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5576 2.4184 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 2.9554 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 1.1020 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -2.6010 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 0.6284 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -3.0956 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -2.4632 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -2.4519 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -2.3267 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -2.0704 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.6955 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5869 -1.9450 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 1.3208 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 2.0793 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 3.8210 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 0.2440 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 5.6380 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 5.7731 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 5.8807 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0307 -2.9453 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9537 -1.5117 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2583 -1.3242 -0.1052 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 9 1 0 0 0 0 1 17 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 11 57 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 12 58 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 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 24686189 > 1.4 > 1 24 41 18 51 63 26 48 46 50 15 10 56 82 40 32 73 79 74 85 54 76 30 43 29 60 68 47 80 27 66 16 33 7 35 58 84 11 53 4 59 28 78 13 71 19 72 2 20 55 49 22 61 44 42 64 34 45 12 25 70 77 5 39 52 31 75 6 14 38 62 3 67 21 37 69 81 9 65 83 57 8 23 36 17 > 43 1 1.45 10 -0.55 11 -0.55 12 -0.55 13 0.36 14 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.12 23 0.57 24 0.34 26 0.09 27 0.63 28 0.12 29 0.12 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.57 34 0.57 35 0.06 36 0.06 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.37 58 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.85 > 13 > 12 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 13 14 15 16 rings 6 17 18 19 20 21 22 rings 6 26 28 29 30 31 32 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0178AE6D00000001 > 92.7606 > 60.918 > 10 15 18343581850279725651 10290309 65 18058445409485444775 10369192 42 16988843865750280807 10554248 39 14476957918173463864 12202916 173 12324237278735880161 13560911 43 18412265055853342177 14150022 121 18409728431389290629 14251764 18 18186802503974687879 14849402 71 18114186392885707556 15419008 145 18262786360390175120 17686467 74 17967818284299371285 18603816 31 12324530891564359299 18608769 82 18342735230953556635 19611394 137 18190467250231018523 25019877 29 17418375805735176695 3092352 35 18114180852858014834 335507 130 18413668007421396022 3418910 222 18408895048593431325 3552219 110 18113619006278113501 4073 2 18260831522826020354 4197921 191 18333452032409443384 5911458 16 18187656816821817244 6057620 51 18187648020084878651 6126387 218 15719384050069148879 > 683.7 31.02 4.1 1.46 3.96 6.46 -0.23 -4 4.99 -7.7 -0.21 3.95 -0.14 -1.4 > 1430.062 > 386.3 > 2 5 10 $$$$