17587941 -OEChem-04252407073D 54 56 0 0 0 0 0 0 0999 V2000 1.6342 3.7918 0.5351 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -2.5520 2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -3.9998 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 0.3462 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 2.3355 1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -2.2079 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 1.7794 -1.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 2.2743 -0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.5748 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 -0.6394 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 3.7856 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 3.5539 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 2.5658 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 1.1258 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -1.0412 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 2.2811 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -1.3659 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -2.1696 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -2.8960 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -2.4941 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 4.5115 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 1.2902 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -0.1559 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 0.1730 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -1.1088 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.2732 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -2.0069 2.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -4.6857 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 1.6887 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -3.4813 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 0.6868 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 0.4739 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 4.6077 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 4.0932 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 2.0363 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -0.4820 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -1.0607 -2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -3.0083 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 5.5653 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 2.2856 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -0.3061 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.2369 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -2.3372 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -0.9132 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -2.3693 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -5.5335 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -4.0548 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -5.0996 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 2.2100 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 2.2360 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 1.6364 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -4.2403 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -3.6452 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -3.6269 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 13 2 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 17587941 > 1.2 > 1 122 6 141 22 63 80 34 119 19 138 113 78 96 86 2 115 85 105 76 24 26 123 4 66 64 118 104 70 11 17 57 31 109 58 99 15 25 136 59 133 40 50 21 75 79 125 121 36 38 127 60 135 98 52 65 102 3 67 56 71 5 100 55 10 62 107 114 94 35 68 137 74 82 41 87 18 39 117 83 29 53 33 43 140 91 8 14 116 132 27 134 111 23 112 32 51 108 93 84 16 120 129 9 42 12 143 106 44 128 103 89 69 13 7 45 124 97 142 20 47 131 130 126 110 77 48 95 30 54 49 37 92 61 101 72 28 46 90 73 81 139 88 144 > 38 1 -0.08 10 -0.14 11 0.24 12 0.05 13 0.57 14 0.05 15 -0.15 16 0.33 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.73 8 -0.57 9 0.44 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 8 12 16 21 rings 6 10 15 17 18 19 20 rings 6 14 22 23 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 010C5EE500000001 > 106.2892 > 50.759 > 10675989 125 17831848058507144701 11014199 57 17836929267042945254 11135609 12 17898012575452917545 11513181 2 18200873976873446918 11578080 2 17560500885594874664 12553582 1 18339633559462694412 12788726 201 18336817603057944696 13122387 1 17979350855061403661 13140716 1 18268716000127216797 14251757 5 18408604777280559836 14279260 333 18187925046240712522 14765038 42 18129116553388319112 14931854 50 18335406959746354189 15320467 1 18339919423806401959 15322534 239 18047755892714964214 16112460 7 18056488252975787456 17977149 70 14740699511199699191 19319366 153 17894630331371368034 19591789 44 18124029027350224908 19930381 70 16969133229599383783 20764821 26 18268146461693976878 20775438 99 16976691174092836879 3298306 158 17615972110383579141 338550 245 17545045901168616438 469060 322 16609696315495360595 5309563 4 17977387462233475587 57527585 103 17100581945033627291 > 581.93 8.77 6.8 1.43 9.56 0.92 0.84 -0.64 -1.51 -1.66 0.11 -1.65 -1.14 0.43 > 1229.555 > 330.7 > 2 5 10 $$$$