55830574 -OEChem-04252401423D 49 52 0 0 0 0 0 0 0999 V2000 -3.4003 3.5727 0.7652 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 3.4442 -0.1357 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 3.3946 -1.3872 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -0.7989 -0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.3150 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -1.1307 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 0.6939 1.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -0.3412 -0.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 0.8604 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 0.8380 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -1.7437 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -0.1981 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -1.0403 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 0.5574 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.4714 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -0.4503 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 0.0286 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -0.4811 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -1.2283 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -0.5020 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2476 0.0056 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.0091 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -2.6293 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 1.4463 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7077 0.6876 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 -1.2154 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -3.3166 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -2.6085 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 2.9324 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.5644 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -2.1896 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 0.5222 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -0.9694 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -1.8117 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -0.3409 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 1.4374 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 0.9177 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -2.1343 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -2.1128 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 0.2492 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 0.1317 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -2.0128 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 -0.2897 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0195 1.5452 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -3.2236 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 0.9531 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 -0.6849 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -4.3989 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3942 -3.1374 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 17 2 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 21 2 0 0 0 0 9 18 2 0 0 0 0 9 24 1 0 0 0 0 10 20 1 0 0 0 0 10 24 2 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 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 55830574 > 0.8 > 1 83 47 30 100 74 7 90 48 62 60 70 81 73 66 28 92 9 32 79 40 49 89 93 69 99 26 6 23 11 35 54 91 3 50 33 88 5 77 46 20 34 38 87 94 8 27 59 21 2 67 56 24 22 4 64 96 97 72 75 85 36 57 42 86 15 84 37 98 53 39 12 55 13 25 29 31 51 76 103 45 43 58 68 63 82 41 102 17 95 44 101 78 10 61 19 16 52 71 65 14 80 18 > 36 1 -0.34 10 -0.62 11 0.27 12 0.27 13 0.37 14 0.37 15 0.27 16 0.37 17 0.72 18 0.41 2 -0.34 20 0.31 21 0.16 22 0.16 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 -0.81 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.87 7 -0.62 8 -0.62 9 -0.62 > 7.2 > 10 1 4 cation 1 6 donor 1 8 acceptor 3 6 9 18 cation 3 9 10 24 cation 4 5 7 8 17 cation 6 19 20 23 26 27 28 rings 6 4 5 11 12 13 14 rings 6 7 8 17 21 22 25 rings 6 9 10 18 19 20 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0353E82E00000001 > 85.4156 > 50.926 > 10 15 18272368711352660774 10050765 1 18265615386069774050 100830 39 18410292505890329192 10087517 78 18259984864174556621 10290309 65 18131354059688077855 10369192 42 17275110535230033967 10411042 1 18121221150596993355 10670039 82 18408036316894419713 10835480 77 18272368616314448868 11315181 36 17894350012284451167 11497681 19 16700315646312200527 12082328 90 18411135831873569966 12107183 9 17684642139319583619 12664476 115 18060135453040142273 13073987 5 18335700516466561450 13885169 127 18409167719045063850 13911987 19 16773792559394799799 14118638 360 18334572425889040554 14251764 18 17530963614291260394 14395042 24 18188224152306105761 14598715 104 18130493189955325856 14856354 85 18335144245261235879 14933364 13 18343866632523217826 15183329 4 17095521816735072986 15328684 2 17822275856931992600 15419008 145 18261099765546159152 15419008 47 18131630114478994552 16989713 51 17845366820617235191 17686467 74 17968379077572743492 17844677 252 18410018748990954989 18608769 82 18271526497723998955 19611394 137 18191875736746314339 21033648 29 17917416610640705875 21130935 74 18334854983925640266 21315759 40 17313381249517137954 21315763 129 18409731794031827980 21315763 28 18335702767413838246 21779490 94 17916014854161081968 21792961 116 17846502504954890458 22224240 67 16732978765508771818 22956985 138 17616536603042727187 23522609 53 17532112552402874540 23559900 14 18411414047323257819 249057 25 17603875524262665262 3418910 222 18336559320931649252 3663271 9 18186514385337607546 4073 2 18339083691958921415 44280117 145 17774156950371148679 5104073 3 18336827472634549018 58083652 198 15719393971300769148 5969126 39 18341887537758820079 6691757 9 16588313804027403826 9831232 110 18198065777728532070 9953998 17 18343308080774680435 > 540.12 25.61 3.35 0.98 41.54 2.82 -0.02 0.34 3.58 -9.89 -0.22 1.28 0.11 2.36 > 1169.316 > 295.2 > 2 5 10 $$$$