68485811 -OEChem-04242417083D 49 51 0 1 0 0 0 0 0999 V2000 4.7482 -1.5910 -1.8602 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -0.7937 2.4469 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 3.4966 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 0.3563 -1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 2.4541 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7611 -1.9359 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 1.1607 -0.8452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -0.2607 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -1.6520 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -2.5966 0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 2.2673 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -0.1170 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 2.7853 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3465 -1.1854 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 1.3705 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 -0.5717 0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5155 0.1851 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -1.0139 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -1.4968 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 3.7279 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -2.4070 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 -1.1257 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 0.2751 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 0.0700 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -0.9181 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 0.7663 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -1.2100 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 0.4742 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.5139 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 3.0777 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 1.9332 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 1.9709 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 0.0437 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -1.8855 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 4.5877 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 4.1335 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 3.2207 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -2.5698 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -3.2976 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 -1.7453 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3806 -0.3130 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.3162 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.1096 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 0.6981 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 3.8068 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6749 -2.2671 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 1.5459 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 -1.9794 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 1.0174 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 68485811 > 1 > 1 27 112 66 82 111 78 114 61 34 103 113 51 23 45 96 69 116 37 77 83 101 46 84 7 109 54 79 59 67 72 81 75 90 86 100 16 20 35 110 71 95 119 63 94 107 14 55 99 104 74 92 68 48 106 41 85 89 15 4 117 39 40 44 19 57 93 33 65 87 91 76 60 3 98 43 17 50 38 8 105 53 22 62 47 102 24 31 58 115 26 42 21 29 10 12 18 28 56 11 80 9 108 36 64 70 32 118 49 97 52 6 73 5 30 88 25 2 13 > 35 1 -0.19 10 -0.62 11 0.3 12 0.43 13 0.28 14 0.03 15 0.62 16 0.37 17 0.09 18 -0.18 19 0.72 2 -0.19 21 0.16 22 0.28 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.68 34 0.15 38 0.4 39 0.15 4 -0.16 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.68 7 -0.48 8 -0.62 9 -0.87 > 7 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 9 donor 4 8 9 10 19 cation 6 24 25 26 27 28 29 rings 6 7 12 14 15 17 18 rings 6 8 10 12 14 19 21 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 041502B300000001 > 79.5687 > 55.86 > 10319926 262 18269550538791784706 10674148 151 13118268270408631598 11456790 92 18261126197064445753 11646440 116 18339936995287860275 11796584 16 16081370795107803291 12166972 35 17968666046524438319 12403259 415 17917713457732643084 12422481 6 18340221695410385649 12633257 1 18130502041666339608 12788726 201 18264225723530635484 13004483 165 18335419114176877164 13140716 1 18192999441798007623 13782708 43 17774731856912077214 13862211 1 18261111898295864487 14178342 30 18265339408524238276 14705955 166 18059851732075325640 15131766 46 15625359373090392418 15188451 53 18259977167751222688 17349148 13 18186529799426379055 1813 80 17022626356066205334 20028762 73 18413394249979216207 20567600 234 16845292795220874395 20642791 105 18261951856555220581 21033648 29 17774992463475606650 22182313 1 18267030453091627039 23559900 14 18269290095974257710 23845131 108 17548986559301034201 23929065 36 18341040818852239913 244849 19 17273429266018754724 3004659 81 18041289854100459262 3380486 77 17968675907199709199 345986 75 17895453874365581912 3472631 163 12391506538442718394 3886686 26 17542209173969531946 392239 28 18201446848296247681 469060 322 18341066124641163041 5104073 3 18191883429459729955 5171179 24 17840320916928488319 58260988 647 14851597752519268481 6004065 56 18128532850980741135 653340 110 18270126695442814681 7226269 152 18408324397762862023 > 538.86 14.62 3.27 1.6 0.34 3.01 0.38 -8.45 6.51 -3.52 0.17 2 0.22 -0.21 > 1155.177 > 297.5 > 2 5 10 $$$$