51747594 -OEChem-04262419123D 75 78 0 1 0 0 0 0 0999 V2000 0.9340 1.5717 -2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -2.7632 -2.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -1.2409 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 -1.0972 1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 2.1926 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -0.8512 -1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 3.2785 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 2.7710 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 4.3842 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 2.3597 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 3.9702 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 3.4798 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 0.3197 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6209 1.4242 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 0.7447 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -1.0143 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.2075 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -1.7477 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.6885 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -1.4109 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 0.6142 2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -1.8421 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 2.0953 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 1.5582 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -0.8051 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -2.4468 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -3.1294 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -2.0879 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 1.9936 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -3.3320 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -2.1542 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -2.5436 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -1.2992 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -2.2111 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 -0.9665 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -1.4224 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8541 -0.2879 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 3.7003 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 1.9216 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 3.5669 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 5.2753 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 4.6727 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 1.4704 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 2.0839 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 4.8239 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 3.1833 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 4.3170 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 3.1276 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 1.9561 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 0.1360 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.5908 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -0.0730 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 2.1356 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.4298 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -1.3847 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 0.1999 3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 2.8318 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.2606 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.3333 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -1.6256 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.5390 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -3.4415 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -3.8366 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 2.3449 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 1.1633 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 2.8057 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -4.2244 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -1.8226 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -3.1569 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -0.9356 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 -2.5684 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 -0.3492 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2189 -0.7984 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7200 -0.1273 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 0.6991 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 51747594 > 1.2 > 1 104 22 30 2 35 47 154 123 20 53 113 88 114 62 98 10 148 103 117 145 122 58 37 63 79 147 23 118 128 105 152 60 151 137 4 94 112 83 14 80 74 156 9 61 95 75 77 124 149 125 121 150 8 101 120 25 24 153 108 109 70 157 107 140 87 27 132 46 69 155 130 3 99 102 54 116 136 19 115 143 110 131 32 18 33 48 158 29 56 66 111 34 28 57 106 52 41 129 51 49 126 55 144 127 138 100 7 141 5 91 89 142 59 17 96 50 11 139 64 13 146 82 97 90 84 67 119 42 12 73 43 134 16 68 71 39 65 6 36 86 85 81 133 76 15 92 26 72 135 45 93 44 21 78 38 40 31 > 43 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.48 17 -0.14 18 0.57 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.04 23 -0.15 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.14 29 0.14 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 4 -0.36 49 0.37 5 -0.73 53 0.15 56 0.15 57 0.15 6 -0.66 63 0.15 67 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 > 13.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 3 22 27 30 31 rings 6 15 17 19 21 23 24 rings 6 28 32 33 34 35 36 rings 6 7 8 9 10 11 12 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03159B0A00000001 > 92.9127 > 45.674 > 10169797 241 18272378538005576766 10439779 11 18056480788691807167 11135609 12 18260269646460753493 11578080 2 18272369750818843832 11763715 3 16154532196447652212 12422481 6 18340216223964786057 12788726 201 18260831556705177696 13140716 1 18198615545740642452 13811026 1 18410003330907818437 14950920 106 17987245421616566809 15420108 30 17702659024810419430 18603816 31 15218037374845627608 19301679 30 18335422395969806299 21033648 29 17559401455450624867 22223350 30 17975969874296883586 22889206 1 17765715007383189393 3380486 145 18198325433420903351 469060 322 17842526781976752333 5104073 3 18341891840429762232 552612 73 18272086089846139240 > 728 14.84 5.22 2.07 12.21 3.43 -0.38 -5.71 -9.16 1.59 0.59 -0.68 0.02 2.87 > 1548.453 > 404.7 > 2 5 10 $$$$