5281777 -OEChem-09272321063D 63 66 0 1 0 0 0 0 0999 V2000 4.4231 -0.5113 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 1.4323 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -0.0890 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -2.6371 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 1.2994 -2.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -2.7430 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 2.4828 1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.3400 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 2.1393 2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.1080 1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1779 1.2927 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -0.9996 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 -2.8311 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -0.5408 -1.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6474 -1.4169 0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8908 0.6657 -1.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1669 -1.7274 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4579 0.2470 -0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9499 -2.5021 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.2604 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 1.7883 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.5493 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.3679 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 0.8952 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.6074 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 0.6872 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -0.0685 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -0.5090 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -0.3121 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 1.7327 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 0.6123 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.4682 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 0.3817 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -1.6989 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 -0.7741 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 2.3368 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7248 -1.7173 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -1.1219 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 -0.8987 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 1.4044 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -2.3251 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.3492 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -1.9306 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -3.4688 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -0.8773 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 -3.0645 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 2.0508 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -1.8806 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.1493 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.0647 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 2.6253 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 2.3949 3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 0.8830 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 1.3797 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 1.5163 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -2.1902 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 -3.3518 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 1.9234 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 2.9754 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7210 2.9440 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2950 -2.7181 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6503 -1.1729 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7816 -1.8175 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 16 1 0 0 0 0 5 47 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 26 2 0 0 0 0 11 33 1 0 0 0 0 11 36 1 0 0 0 0 12 35 1 0 0 0 0 12 37 1 0 0 0 0 13 34 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 5281777 > 1 > 1 29 110 53 126 34 64 69 21 101 26 61 8 82 52 75 42 4 62 95 96 31 104 41 102 60 67 90 124 28 76 127 33 118 80 36 103 13 39 77 38 106 121 92 3 14 88 111 112 2 66 93 122 81 6 25 43 72 10 117 105 17 37 23 44 55 116 114 94 123 115 73 16 11 65 91 9 108 109 97 51 113 15 5 59 119 56 57 79 89 74 22 99 85 98 87 45 120 78 71 24 27 68 63 100 58 7 83 18 40 46 20 84 86 125 32 48 35 19 47 50 49 12 107 70 54 30 > 47 1 -0.56 10 -0.57 11 -0.36 12 -0.36 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.08 24 0.09 25 0.08 26 0.47 27 -0.01 28 -0.07 29 0.03 3 -0.68 30 0.28 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.68 45 0.4 46 0.4 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.45 55 0.15 56 0.15 57 0.45 6 -0.68 7 -0.36 8 -0.16 9 -0.53 > 8.2 > 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 29 31 32 33 34 35 rings 6 8 23 24 26 27 28 rings > 37 > 5 > 0 > 0 > 0 > 0 > 1 > 14 > 005097F100000001 > 152.5719 > 106.688 > 10299344 5 18186522098734750559 10319688 140 15358522065552062600 10319926 262 18408595981772865993 11135926 11 16200154279858638709 11456790 92 17703803552649522043 117089 54 17099482395105775835 11719270 70 18201440259436646527 11796584 16 18410578391830504407 12047536 79 17631997685679468376 12592606 108 18272368685340153919 13150687 139 14418136180807358098 1361 2 17312828195300183566 13782708 43 18270678800851538495 14118638 360 14129044903545196823 14849402 71 12823003249233622858 15183329 4 17749105587106583651 15352257 5 18113053844237530403 15439362 3 17974295623506441012 15475509 35 18410845565009224882 1577012 14 16081358645426135333 17134984 74 18040435503954710242 17324776 126 15507688264207483954 19301679 30 17774167778083668958 208703 8 18269836424800303974 21033648 29 18130216160602270329 21267235 1 17703798020024638932 21792934 111 15698004029260223675 21792938 703 16588599707627443747 23516275 137 18043548121935147347 23559900 14 18260547878578984237 23569917 315 16415479402536336815 23569943 247 16734375016073296075 23576562 1 13190919678895384463 25269216 80 15864364600824479419 27425 322 15358554089292242630 3178227 256 17775012313928368431 3383291 50 17489592272586941471 3411729 13 17201906232839108280 4073 2 17531255005782968307 4093350 32 17313105233206444564 4098825 35 17894347748435643109 4112364 45 8646474203733031634 4144715 1 18189616219514753321 439807 62 18261111859414253434 45377200 153 17532380940978393803 5265222 85 18118132582687393903 6058803 2 16412082027096222061 6086070 43 18273210894531319969 6697151 62 17988061362471316801 9962374 69 17489580212165318948 > 685.14 24.87 2.64 1.86 16.6 0.72 0.55 11.66 -6.15 -0.53 1.51 -2.32 -0.58 -0.11 > 1489.072 > 372 > 2 5 10 $$$$