60158055 -OEChem-05102423463D 72 77 0 1 0 0 0 0 0999 V2000 -7.5047 -0.5965 -1.5218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.8831 2.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.8796 1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -2.4139 -0.0820 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6154 1.1782 1.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -0.3432 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.1360 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8485 -1.2276 0.6725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1482 0.1214 0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6213 -0.0063 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -2.3061 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -1.3257 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -3.5616 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 -1.6791 2.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9973 -2.5462 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -3.8207 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -2.2997 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.9105 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -3.1428 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 1.3828 2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 1.9662 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -0.3027 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -3.1186 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -1.1361 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -2.5225 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 1.6896 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 1.1348 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 0.7832 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 2.3344 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 1.8668 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 1.7919 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 3.2558 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 0.5217 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 2.0728 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 3.1809 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 1.1666 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 3.9129 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 4.0393 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.8815 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.1349 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.3915 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -0.2102 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 0.9455 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -2.0262 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -3.2734 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -3.3843 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -4.4739 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -1.5592 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -4.5152 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -4.2917 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 0.6493 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -3.8187 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -3.3872 3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -3.3706 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 0.4653 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 2.0022 3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 1.9435 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -1.1608 3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -4.2010 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -0.7129 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 -3.1502 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 0.2909 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 3.0420 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 1.3641 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 1.2407 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 2.5745 -3.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 3.6927 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 0.9726 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 4.9948 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 4.2480 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 3.4892 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 4.9913 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 58 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 33 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 35 1 0 0 0 0 31 65 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 60158055 > 1 > 9 45 60 8 28 56 40 43 39 26 11 35 33 22 50 21 58 32 42 34 48 18 54 57 31 44 30 16 49 13 3 59 12 38 29 27 37 47 61 17 23 36 1 14 10 6 55 51 20 24 53 41 25 52 19 2 7 15 46 4 5 > 45 1 -0.18 11 0.27 12 -0.33 13 0.27 14 0.28 15 -0.18 16 0.18 18 -0.15 2 -0.68 20 0.3 21 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 0.18 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.14 4 -0.81 5 -0.66 51 0.27 58 0.4 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.45 9 0.3 > 6.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 5 6 12 15 17 18 rings 6 17 18 22 23 24 25 rings 6 26 28 29 33 34 36 rings 6 27 30 31 32 35 37 rings 6 4 7 12 13 15 16 rings 6 4 7 8 9 10 11 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F06700000009 > 115.639 > 61.095 > 10258939 38 17825116054037352147 10838868 49 14345791609285530933 12422481 6 17458346355591028428 13878862 14 18336530665236229244 13911987 19 18202569509834262543 13941219 33 8790881896134481175 14040221 97 18117008881930673685 14556957 393 17489305248770829889 14767858 380 18060128826406621375 15082195 135 18343292656898202270 15274700 147 16671927514287376964 15289351 153 18272932735833889984 15336146 87 18041859418356393614 15461852 350 16702012034114290334 15575132 122 18265337394136700672 18470217 77 17458917036717729425 19304152 47 17754745150002359512 21033648 144 18261398827611704053 21033648 29 17458628848638712933 21133410 127 17973157615823027364 22122407 14 18413393129007997558 23559900 14 18342175514857158730 25269216 80 14476680861789679225 2838139 119 18263645069885271261 3388396 114 18131069359360057728 376196 1 18334575715786626962 4015057 19 18341894043684636265 4371632 12 17272271716065696664 437795 96 18187362155514928796 44880168 125 14201387280027486762 58902169 19 17844239636161028156 6036956 94 17471290025458997628 6086070 43 18337667504346159658 6371009 1 18270955735783878320 6697151 62 18119522142521889410 > 757.21 17.57 5.32 2.21 2.45 0.47 -0.75 10.44 7.5 -6.45 -0.51 4.03 0.97 2.65 > 1663.287 > 410.1 > 2 5 10 $$$$