70680644 -OEChem-04252423443D 55 57 0 0 0 0 0 0 0999 V2000 -4.9571 -0.7740 1.1010 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 3.2694 -0.6844 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 -0.8876 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -2.1783 1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 0.0853 2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 1.3408 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7676 -0.6820 -0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 0.9120 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 0.1748 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 -0.1880 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -0.7085 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -1.6853 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -2.2012 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -2.5065 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 0.1296 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 1.6761 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 -0.0713 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 0.6649 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -1.6973 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 1.6299 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 1.0523 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 1.3002 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -0.8810 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 1.8620 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -0.3192 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 2.9254 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2082 0.6699 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -2.9128 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.2057 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 0.3578 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 0.1308 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -0.4259 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -0.5264 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -1.8907 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -1.9954 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -2.5828 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 -2.7508 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 -2.2913 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -3.5745 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 2.0971 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 1.4058 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 0.9537 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 -1.3097 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -1.9963 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 1.9500 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.9513 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 2.9314 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -0.9700 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 3.6766 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1138 0.0470 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0765 0.3138 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4225 1.6890 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -3.3828 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3622 -2.6404 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -3.6620 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 15 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 70680644 > 1 > 2 81 17 43 72 77 59 16 39 56 27 74 45 34 20 29 19 11 65 70 13 46 1 71 25 6 37 78 63 31 76 26 36 7 14 44 62 40 5 8 24 58 52 28 23 75 55 69 57 64 35 80 32 73 60 49 22 30 61 15 50 38 41 54 68 42 79 47 33 3 53 10 9 48 66 18 21 4 12 51 67 > 27 1 1.45 15 0.57 16 0.44 17 -0.01 18 0.36 19 0.36 2 -0.08 20 0.17 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 3 -0.57 4 -0.65 40 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.49 7 -0.85 8 -0.57 9 0.06 > 9.2 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 8 16 20 26 rings 6 17 21 22 23 24 25 rings 6 9 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436804400000002 > 41.9127 > 35.541 > 10 15 12463565192635921932 10369192 42 11530483307605021017 10622 236 17699271472318844135 10669705 162 18268711619191815317 11135609 201 9439395822459035429 11963148 33 18265895762162922886 12166972 35 18201723976623525960 12373685 5 15554170243141853069 12760667 363 18410293610029409337 13533116 47 18342177825533902144 1361 4 18051971721465918375 13782708 43 17917711301284598514 13914758 101 18340765953771935013 14211702 104 18201444743530183303 14461889 52 12463569603488571620 14849402 71 8862648132070496159 14931854 50 17604154736140199034 15183329 4 17385714795024446713 15188451 53 17847056675304127244 15519825 34 15482374439591001341 16126227 98 8574419950535815525 16993089 31 17677062351482573899 16994733 274 12324238373398698142 1768 124 18059856173520090286 1768 4 8790590533694961286 18222031 100 18410575085322929696 20028762 73 18272933825959141182 20691028 202 9007053582815625478 21130935 74 17846501435128284202 21267235 1 18335434456148159664 21279426 13 18186517735174610689 21424621 283 8286199461583351188 21585481 104 15574997192226407222 21682296 61 18410295830574824507 23081809 10 17988372562673777937 23522609 53 18053419640672369592 23559900 14 18262235637607460033 3004659 81 17894353272491494560 3014063 24 18272085007034306950 32027 91 18337107964053049769 3383291 50 18409169930442103746 3504750 166 18130792213888839153 4340502 62 14476965575715284468 437815 12 18334856116936870925 4403749 210 9727638320105526781 44317340 157 11025792081699233160 444769 64 18410015408424602137 465052 167 18411992360279764436 5104073 3 18128834095291093233 5109719 28 10447921810969705694 531348 171 18410851093169808511 543368 44 10665224869815201315 5718773 13 18271803553268773079 5758199 1 9223229663073740061 59682541 35 11167931498971999493 6697151 62 18337936965808752301 6712543 237 16630251324577923991 7970288 3 18334014969821049562 86090 222 17059235661176231150 9689198 14 11819273317557408167 > 551.37 22.92 3.13 1.51 8.5 0.44 -0.09 -17.48 -4.79 1.07 -0.77 -1.67 -0.5 -0.56 > 1127.708 > 319.4 > 2 5 10 $$$$