70549735 -OEChem-04192409393D 49 50 0 0 0 0 0 0 0999 V2000 3.6641 -0.5025 -0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -2.9133 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 3.6663 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 1.3475 -2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 0.8566 -1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 0.7566 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -2.9057 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -1.6914 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -2.9105 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 0.6071 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 1.5807 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -2.3211 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 0.7538 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 2.7012 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 1.8743 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.4268 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.8480 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -2.3175 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -1.7230 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -1.1177 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.7157 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -1.1212 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 1.3608 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.4919 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -0.0839 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 0.5514 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 1.4844 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -3.8103 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -2.9180 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -1.7346 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -1.7347 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -2.0328 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -3.8160 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 0.0395 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 1.9928 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 3.7167 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -2.7996 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -1.7215 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -1.7593 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -0.6585 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 0.4932 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 1.2470 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 2.2777 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -0.3438 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 4.3613 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -0.1797 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8849 1.6748 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4659 2.4389 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2578 0.8225 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 16 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70549735 > 1 > 1 4 41 74 8 121 113 124 29 36 31 110 98 56 47 102 81 116 33 112 2 67 37 118 104 21 23 85 106 122 115 128 84 87 109 49 103 15 30 79 43 6 93 89 70 97 61 71 127 80 24 13 108 11 14 107 75 35 66 27 119 52 16 34 18 38 5 55 83 22 39 82 59 42 3 105 120 7 99 125 50 46 54 86 73 45 63 65 91 72 32 100 111 76 57 90 114 123 60 10 62 88 101 117 94 126 53 64 28 92 51 40 68 19 78 25 69 58 95 96 20 26 9 12 17 44 77 48 > 36 1 -0.36 10 0.08 11 0.09 12 0.08 13 -0.15 14 0.08 15 -0.15 16 0.42 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 0.06 24 -0.18 25 -0.14 26 0.71 27 0.28 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.45 46 0.15 5 -0.43 6 -0.57 8 0.28 9 0.28 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 6 10 11 13 14 15 17 rings 6 12 18 19 20 21 22 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 043480E700000001 > 87.0018 > 35.524 > 10675989 125 18343304790165613657 11370993 70 17984696985870605714 12156800 1 17539385658532344426 12422481 6 18042383820830282921 12633257 1 16661198277690178971 13402501 40 18260267417161418350 13965767 371 18263906899992929954 144659 39 17775011245167866343 15420108 30 18057585759603155730 15664445 248 12607403299624398386 20715895 44 18343012307223918619 21298829 104 18202005399722856633 21304303 282 17342069831141686342 21475661 188 18040437706850685963 23559900 14 18339371867237685604 44317340 157 18413392030187492187 495365 180 18271810167692280778 508706 21 17750239106528535453 513532 50 17988652886804553278 550186 83 16660360372494308261 6443956 14 18410300181418984374 77296 10 18343300409942185847 > 520.43 12.65 4 1.88 29.25 0.17 -0.22 -6.84 -0.56 -4.38 -0.04 -0.91 -0.7 1.89 > 1093.873 > 294.1 > 2 5 10 $$$$