60409635 -OEChem-03282420193D 55 57 0 1 0 0 0 0 0999 V2000 1.1442 -3.4454 1.6218 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 0.0829 -2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -0.5476 -2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -1.2089 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 0.6101 0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.6988 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 2.0358 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2438 2.5267 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 1.8675 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 2.7604 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.3860 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -0.2558 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -1.6931 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.4759 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 1.7761 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -2.2107 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 3.9560 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 2.2561 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.2770 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 3.3461 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -3.1673 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -1.9999 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -1.4008 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.3315 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -1.1333 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -1.4649 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -2.0639 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -0.2407 -3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 0.0599 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 2.2748 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 2.3500 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 3.6144 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 2.0063 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 0.7868 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 2.5570 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 2.4326 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 3.8433 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 0.2407 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 -1.7603 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -2.3212 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 3.9600 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 0.9296 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 4.8045 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 1.7803 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -3.7006 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 3.7189 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.1637 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -2.7734 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -2.3193 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 0.2200 -4.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -1.1453 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 0.4980 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 0.1818 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 0.8684 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 0.1067 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60409635 > 1.4 > 1 12 104 90 79 14 78 80 71 70 65 58 61 21 98 31 86 28 100 24 52 49 111 6 29 88 113 20 94 67 91 50 99 35 66 47 26 110 83 76 42 82 103 84 77 112 59 96 32 95 23 46 37 107 73 74 108 89 87 9 105 13 17 54 57 75 109 27 22 56 34 53 106 5 38 8 101 40 43 51 36 69 11 44 114 92 72 60 68 3 18 41 55 62 19 30 16 81 7 25 102 39 33 93 4 64 85 48 2 97 45 10 15 63 > 37 1 -0.08 11 -0.14 12 0.57 13 0.24 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.33 2 -0.57 20 -0.15 21 -0.11 22 0.05 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 38 0.37 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.57 7 0.3 9 0.14 > 10 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 16 19 21 rings 6 11 14 15 17 18 20 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0399C72300000001 > 81.0057 > 40.602 > 10006869 2 18342174411261514397 10675989 125 18337388373915157749 10871710 139 18338535061368020459 1100329 8 17977102354030359234 11112241 14 17342367828767647672 12107698 1 18202005417482818478 12422481 6 17843716325172775769 12539773 59 17631192920424216259 12788726 201 18269559347289401059 13140716 1 18049716614548013986 13402501 40 18119245318803972778 13911987 19 17975694210363789860 14681490 219 18341323509420116293 15968369 153 18058430063936424497 17093844 170 18267021846446702768 17980427 23 17979892957692463554 19930381 70 17834679670600113531 20642791 35 18411702079892427939 20764821 26 18191587668994413770 22113638 7 17764589115928344640 23227448 37 18051416167171120331 23558518 356 18410862074916303116 3014063 31 18410577296645167416 3027735 51 18340199786439681408 3052486 1 18265322924919453602 338550 245 18335710390358913580 3524813 1 17969493977899718190 469060 322 17676217852793659845 5171179 24 18201721752489264600 56638632 10 17765450016400361249 57527573 199 18050565437825486564 6004065 56 17695333072969665669 6438718 38 17914889833998983887 7226269 152 18122051272853058520 > 573.09 8.59 5.43 1.83 2.06 2.56 -1.25 0.35 -0.92 0.46 2.33 -0.89 -0.44 -0.82 > 1199.604 > 327.1 > 2 5 10 $$$$