53382749 -OEChem-04252410293D 55 57 0 1 0 0 0 0 0999 V2000 2.9671 -0.9754 -0.1127 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 0.7817 -0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -1.6637 -1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7892 1.5444 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 -0.1917 -1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -2.2826 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -1.1260 0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 0.5976 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -0.0345 0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8344 -0.7649 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 0.8775 0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3139 0.0796 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -0.2462 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4005 1.1385 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -1.9129 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 -1.3249 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 2.0130 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1874 0.5802 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 1.7869 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -1.6314 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 0.0093 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.2416 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 1.1368 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 -0.4375 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 1.3528 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.2215 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 0.6737 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.9212 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 -0.9845 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -0.0570 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.8836 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 0.3422 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 -0.1041 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 2.1197 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 1.1601 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -2.8894 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 -1.7380 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 -0.7502 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2475 -1.9074 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 2.1378 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 2.9536 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 1.6948 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 2.6476 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -1.7318 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -2.4120 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -1.8652 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -0.2694 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.5335 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 0.9589 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.5494 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 1.6920 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -1.1390 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 2.0536 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4743 -0.7504 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 0.8426 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 50 1 0 0 0 0 4 18 2 0 0 0 0 7 9 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 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 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 53382749 > 1 > 1 91 89 49 79 72 133 101 45 131 94 36 25 59 110 135 74 47 136 20 119 96 95 107 46 64 114 34 58 61 121 38 14 65 76 73 108 139 63 128 71 102 118 134 9 115 85 84 67 48 100 75 138 81 18 69 117 112 116 124 60 42 30 103 57 27 17 130 92 78 125 111 28 132 39 40 70 126 86 44 97 37 105 43 13 120 29 52 23 19 51 99 123 50 93 11 66 113 140 26 62 32 106 137 12 104 55 16 122 109 33 82 127 77 7 56 24 68 3 8 88 83 54 53 35 10 129 21 80 15 4 98 5 31 2 87 41 22 90 6 > 37 1 1.33 10 -0.1 11 0.28 13 0.28 15 -0.2 16 -0.2 18 0.63 19 0.3 2 -0.56 20 0.28 21 0.25 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.1 3 -0.68 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.57 44 0.42 47 0.37 5 -0.65 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.65 7 -0.91 8 -0.73 9 0.36 > 11.8 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 2 9 11 12 13 14 rings 6 22 23 24 25 26 27 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 032E8E5D00000001 > 50.2143 > 50.77 > 10076449 9 17988646337053344555 10591671 39 18342742918443414580 10674148 151 12319736960637570918 10930396 42 13985218985933578612 11315181 36 18113899365190950625 11646440 116 17489869349632971056 11724838 91 17821729455397280548 12236239 1 18186798067267799951 12788726 201 16845010108905144211 14123256 10 17846779607063907312 14251758 9 11818995188328572401 14251764 18 17167866369932234220 14856354 85 17203607112775699621 15183329 4 13686295755837296533 15461852 350 18040440992526872310 18335252 98 18410860962351007427 18608769 82 18341328980660084803 21150785 3 18260267455763629848 21792961 116 17917717885991975370 22224240 67 16588022416329340520 23559900 14 17131251572144808264 23569917 315 18340773650691692986 3545911 37 17988921167794548300 4258327 124 18115039614045524492 4325135 7 18409730672665367119 5207 217 18413108359537994528 5381727 24 18260827112532209186 54039377 194 17822296851370380059 59682541 35 18335140929593177009 59755656 520 17894343393439388914 6394761 36 9799695891692412265 > 520.19 23.14 1.88 1.38 5.22 0.14 -0.16 -0.9 0.75 -1.99 0.26 0.02 0.02 -0.41 > 1057.26 > 302.1 > 2 5 10 $$$$