69899583 -OEChem-04262412253D 55 58 0 0 0 0 0 0 0999 V2000 -1.0371 -3.4908 -2.4215 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -4.7677 -0.6787 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -5.0378 -2.4184 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 0.8720 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 3.8252 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 2.5012 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 1.6824 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.5901 2.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -0.3906 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -1.3236 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.9264 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -0.8300 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 1.4262 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.1049 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.4411 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 1.8042 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 3.1723 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -3.1216 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -3.0039 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -2.3402 -1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 3.4342 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.7731 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 0.0478 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 1.3649 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 4.2326 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 4.4944 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 3.0187 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.8935 -2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 1.1131 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -4.0829 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -0.3265 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -1.2946 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 -2.6185 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -1.8881 2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -2.9294 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 -1.8532 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -2.0254 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -0.8387 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 2.8324 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 2.8523 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -3.6025 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -2.4246 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 1.9903 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -0.2942 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 2.0478 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 4.5536 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 5.0197 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 1.2180 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 1.7130 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 5.7183 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.0419 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 -1.0413 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -3.4064 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 -2.0776 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -3.9543 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 13 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 51 1 0 0 0 0 8 31 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 12 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 69899583 > 1.2 > 1 62 85 54 70 88 24 3 80 93 49 22 34 72 81 41 15 61 75 46 74 83 53 82 67 28 68 39 32 9 95 55 60 87 29 37 16 6 84 45 56 48 4 71 31 57 12 25 89 59 96 91 64 94 92 51 50 38 35 7 20 36 86 77 52 14 65 44 13 76 2 23 30 66 10 78 5 90 47 19 63 42 43 18 69 8 11 26 21 73 40 58 33 79 27 17 > 51 1 -0.34 11 0.09 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 0.44 3 -0.34 30 1.16 31 0.17 32 -0.15 33 -0.15 34 0.16 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.73 8 -0.62 > 9 > 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 10 14 15 18 19 20 rings 6 17 21 22 25 26 28 rings 6 8 31 32 33 34 35 rings 6 9 11 12 16 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042A953F00000001 > 104.5225 > 45.673 > 10653451 467 17983013350433708454 10675989 125 15747534115750628159 10794284 68 18262241148904841348 10815517 723 18198899404397724598 12202916 173 18261938684026984963 12422481 6 18272364287578304098 14117953 113 18340484586454250295 14294032 229 18267292301091765568 14395042 24 17767402749479838451 15274700 34 18046077210350857819 15351339 4 15675479828779651595 15968369 26 17473528163308235630 16993438 75 18190436325680230741 17627616 140 17326615203138528791 20764821 26 18189074082502940381 21133410 32 16819741025260150742 21796203 349 17900007080728707817 22440779 20 16318144817554761904 238918 7 18343018857149485706 354706 109 18196341832782598665 354706 35 17829602860421372133 437795 96 18337952277535383059 4403749 210 18267845290556948720 45266715 3 17685752659318005981 474144 1 17617665800808856087 50677037 204 17908406302078133872 66674814 147 17910075274934715063 > 671.78 10.2 7.89 2.27 1.9 2.27 -0.32 -1.18 8.51 -4.77 -6.4 -0.34 -1.58 2.42 > 1477.856 > 362 > 2 5 10 $$$$