71299562 -OEChem-05092404583D 51 52 0 1 0 0 0 0 0999 V2000 0.1351 0.7992 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -1.2127 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 0.2484 0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -0.4603 -2.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -1.3028 0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 0.6614 -2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 1.4382 1.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -1.8581 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -3.9033 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 0.3727 -1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 3.2250 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 1.3326 0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 0.7171 -0.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3877 0.1283 0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8727 -0.0617 -0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -0.1978 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3648 -1.5271 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4420 0.8269 -0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9665 -2.1538 -0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8124 0.1086 1.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8247 0.2171 -0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2217 -0.4607 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9566 -3.3887 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 0.9792 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 2.5369 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 2.9353 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.5306 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -0.9096 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -0.3839 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 0.3214 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -2.2380 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 1.9028 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -2.4396 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -0.4687 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -0.8273 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -0.3223 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 0.8189 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -4.1612 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -3.1401 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 2.0192 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 0.9592 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -1.0183 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -0.9283 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -0.2911 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 1.3807 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -2.2534 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -4.6895 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8501 0.8751 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.2966 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 3.9780 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 2.8335 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 71299562 > 1 > 1 66 31 72 60 36 12 39 25 49 20 26 4 21 51 2 29 24 27 67 55 69 70 16 33 35 62 38 46 18 47 61 42 73 59 53 11 71 13 64 48 22 45 68 10 19 57 17 43 23 15 28 34 65 41 14 32 63 56 40 37 52 5 58 50 8 7 54 9 44 6 30 3 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.3 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 15 16 17 19 rings 6 3 14 18 20 21 22 rings > 26 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 043FF1EA00000001 > 65.7242 > 106.695 > 10366900 7 18129936892194115110 10369192 42 14202558290140116238 107951 10 18269854033406348455 11796584 16 17988089877270462918 12173636 292 18409724041594571261 12553582 1 18118960532218112043 12788726 201 18411981403528340795 13140716 1 18050565445887952643 133893 2 17756406194065429671 14251757 17 16773238375295737897 14251757 5 18190465045979228810 16752209 62 18338782482029186475 18186145 218 16200429173990461078 20510252 161 18341037614890357561 20600515 1 18050821589374378753 21033650 10 17917433099052018008 21524375 3 17985260773464196021 23493267 7 18271814510115174500 23557571 272 18051398866874157656 23559900 14 18267014153848928612 469060 322 18339095847607738009 57527295 17 17130987555714153429 6034566 193 18113902619927101893 81228 2 18200875179791005137 > 465.52 9.59 3.35 1.91 9.86 1.18 0.19 -3.07 1.66 -5.19 -1.55 0.4 -0.46 -1.48 > 950.95 > 262.8 > 2 5 10 $$$$