1523540 -OEChem-04192422543D 53 56 0 0 0 0 0 0 0999 V2000 3.9831 -0.5417 -1.0822 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 2.0950 -1.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 3.0495 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -1.1006 1.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -0.8953 0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 0.8380 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -1.2218 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.6561 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -0.4646 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -0.9125 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -1.7823 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.6023 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -0.6763 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -2.6523 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.4021 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -2.2128 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.5515 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 0.4250 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -4.0545 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -2.9801 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 -1.3341 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 0.6424 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 -0.2371 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 2.0252 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 3.2274 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 4.4913 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 5.2027 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 4.2814 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.8035 3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -2.2769 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -2.7229 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -1.5814 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.6143 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -0.6596 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.4059 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.1199 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.8417 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -1.3408 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -2.4206 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 1.1387 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -4.5076 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -4.6811 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -4.0926 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.8992 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.3765 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -3.8238 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 -2.3761 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -2.0203 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 1.4980 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6114 -0.0678 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 4.8845 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 6.2553 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 4.3392 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 24 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 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 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 1523540 > 0.8 > 1 20 60 88 80 121 102 26 70 81 93 47 94 128 62 67 77 53 54 98 58 63 123 34 124 96 118 12 61 84 105 119 126 59 36 18 130 87 50 43 125 44 40 41 25 75 76 33 90 2 13 114 100 82 113 116 15 57 23 38 109 24 7 52 55 74 120 45 17 65 37 31 95 16 21 69 28 22 49 129 19 66 8 117 97 42 56 89 39 78 104 27 103 92 68 112 83 131 51 106 64 11 122 107 10 72 111 35 85 115 127 3 86 32 99 46 101 48 91 110 14 71 30 5 29 79 9 73 6 4 108 > 37 1 -0.08 10 0.37 11 0.45 12 -0.18 13 0.1 14 -0.18 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.28 39 0.15 4 -0.81 40 0.15 44 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.49 7 0.27 8 0.27 9 0.37 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 1 12 14 15 16 rings 5 3 25 26 27 28 rings 6 13 17 18 21 22 23 rings 6 4 5 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00173F5400000001 > 77.9247 > 45.674 > 10556698 54 17392712027400786669 10815517 723 17840605703277037297 10937287 8 17761205918312347261 11115154 58 18340209574981170553 12166972 35 18131631171383476155 12769317 202 18263363766438584176 12788726 201 18046349621843481490 13583140 156 18264218065915553327 13590594 115 18338240336755247337 13911987 19 18117018713891399838 13944108 23 18260826024977854717 14028597 1 17532647920060243450 14117953 113 17983859983050747205 14468879 13 17611180851385262257 14681490 219 18409450254514641468 15082195 135 18197198456005218399 15775530 1 17897456218121126891 16988056 13 18335696169579960692 16992610 120 9942934817259557858 18335252 114 18339071593980125789 18365409 1 17689164413612801028 18681886 176 18342730819289160739 20775438 99 18053640745773033207 21033648 29 16660354879906148927 21304303 282 16834852035052098124 21344244 78 18044350765739590370 21860390 5 18411418457500401132 21968339 14 18335126635630935118 221357 26 18261672571657863911 23559900 14 18411130368596405435 238 59 18123757718576700856 249057 3 18342172229470895311 3004659 81 18059850628311460151 340366 18 18202278108940588279 376196 1 17757544527454052312 4015057 19 18335421270889068643 4340502 62 7997673312323949931 4353968 344 18196106443881335622 44317340 157 18336258055515083375 513532 50 18059858406823540652 5969126 39 18196095444058360342 6004065 56 18339076107526581778 6086070 43 18186519925286633779 7164475 11 18049162164366844602 7471813 234 18341051826594261426 9981440 41 17618213348893815481 > 553.39 12.14 6.03 1.5 19.35 9.97 -0.33 -8.83 6.47 -7.92 -0.24 0.2 -0.66 -0.7 > 1182.682 > 309.2 > 2 5 10 $$$$