60157298 -OEChem-05112408043D 74 78 0 1 0 0 0 0 0999 V2000 1.9027 -1.9965 1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -1.2780 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 4.1051 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -0.4018 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 1.7804 -1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 1.8140 1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 -0.5943 -1.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 2.1341 0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 1.7606 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.0003 1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9784 -2.0965 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -1.3137 1.5069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9039 -1.1920 2.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4789 0.9165 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 0.7729 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -2.1600 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1227 -3.5719 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 2.2107 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9968 0.1244 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 -3.3165 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -4.2316 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 2.8995 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -0.5686 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -2.1171 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 2.0665 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 2.8401 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.8694 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 2.2568 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -1.8750 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 2.0907 -2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 1.5645 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 1.4725 -3.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.3050 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 0.1100 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 -0.7013 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -1.8691 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 -1.9867 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0249 -2.8232 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -1.6503 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -1.3341 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.8140 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 1.1893 3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 0.4054 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -1.2306 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -2.4026 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -4.0162 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -3.7328 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 2.9089 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 0.6272 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -3.8438 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -2.9437 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -4.3160 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -5.2425 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -2.8515 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -1.5931 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -2.7328 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 1.2809 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 2.9951 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 2.8247 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 3.8994 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -1.1013 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -2.5751 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -2.4267 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 1.8002 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 2.3769 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 2.0142 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 2.0932 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 1.1835 -4.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 0.8854 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 -0.4054 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6416 -2.8850 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7024 -2.4886 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -2.9177 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 -3.8157 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 27 2 0 0 0 0 7 34 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 31 1 0 0 0 0 9 64 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 13 24 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 30 2 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 34 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 60157298 > 1.2 > 46 52 32 17 74 81 28 36 132 114 7 116 97 102 106 115 130 77 71 156 65 118 124 111 120 154 121 78 43 119 135 92 141 60 131 126 153 142 8 56 25 54 21 107 16 76 117 93 70 110 122 150 29 133 26 86 6 80 152 18 90 105 123 91 140 4 134 129 35 82 67 79 14 137 145 158 64 157 100 31 68 101 40 84 1 10 151 138 89 146 33 39 143 30 83 103 69 45 159 59 139 149 63 147 109 27 15 148 96 38 144 47 22 155 37 19 5 128 88 98 66 11 72 62 3 20 94 61 87 9 125 53 108 12 48 127 24 34 42 113 13 2 44 75 58 50 73 49 104 85 112 57 41 55 99 51 23 136 95 > 38 1 -0.56 10 0.2 12 0.42 13 0.28 15 -0.03 18 0.06 19 -0.29 2 -0.43 22 0.57 23 0.66 25 0.06 26 0.48 27 0.57 28 -0.04 29 0.28 3 -0.57 30 -0.15 31 0.48 32 -0.15 33 -0.01 34 -0.04 35 -0.15 36 -0.04 37 -0.15 38 0.18 4 -0.57 49 0.15 5 -0.28 6 -0.57 64 0.37 65 0.15 68 0.15 69 0.15 7 -0.28 70 0.15 71 0.15 8 -0.47 9 -0.73 > 12.2 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 11 16 17 20 21 rings 5 5 28 30 32 33 rings 5 7 34 35 36 37 rings 6 1 10 12 13 15 19 rings 6 8 10 14 15 18 22 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED720000002E > 77.5814 > 60.923 > 10721379 63 18342178903628436058 10928967 22 17631155563426501183 11578080 2 16806472317084004186 117089 54 18272651225775183359 12422481 6 16773505573917247159 14068700 675 18120091676675207320 14117953 113 18055342545486955397 17909252 39 18272370875656891234 20775438 99 18335698377441057450 23559900 14 18270104705420618945 25222932 49 18130213981988247813 3459 39 12540700327418863117 513532 50 17631731694233568236 57527295 17 18270421424477642856 6669772 16 18196087974493417824 > 730.97 13.78 4.85 2.5 22.32 1.25 -0.67 7.83 -8.67 -4.48 -0.56 -1.33 0.28 -3.14 > 1576.295 > 399.9 > 2 5 10 $$$$