60187023 -OEChem-04252412363D 73 78 0 1 0 0 0 0 0999 V2000 3.6126 3.4828 -1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 2.3610 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 0.9874 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 -1.3458 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -6.0322 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 2.1353 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 1.2493 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -1.4063 0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 0.5808 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 1.9141 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.5182 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 0.7586 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 0.2443 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 1.1055 0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6006 -0.2346 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 4.3843 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 1.6671 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 1.2000 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 3.2975 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.9385 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 5.7985 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 5.3814 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 -2.4622 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.3314 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 0.9375 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.8397 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 0.5157 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -1.5319 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -3.8289 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -0.9919 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3051 0.9407 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -4.2090 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -4.6951 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 -1.7856 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 0.0150 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -6.4681 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.7717 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.8861 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.1420 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -0.2225 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -0.7672 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.2437 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 1.1957 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 4.1115 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 1.6531 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 2.7073 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 2.2189 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 0.8667 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 6.4369 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 6.0204 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 5.3003 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 5.7357 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 0.4436 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 1.6250 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -2.4900 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5813 1.0554 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -2.2557 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -0.5812 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -1.8773 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -4.1536 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -1.2136 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -1.3282 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 1.9768 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8382 0.8961 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -4.8928 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 2.4939 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1262 -1.7084 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -2.8457 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0896 0.2635 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 0.1164 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -7.5565 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 -6.2580 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -6.0607 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 66 1 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 60187023 > 1 > 1 40 14 33 53 47 23 52 4 16 12 46 18 38 50 49 28 35 25 43 39 5 54 7 37 11 55 45 42 51 24 31 26 41 34 32 22 48 30 21 19 15 17 20 2 8 3 13 27 10 6 36 9 44 29 > 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 0.63 2 -0.68 21 -0.2 22 -0.2 23 -0.15 24 0.28 25 0.57 26 -0.15 27 0.06 28 0.26 29 -0.15 3 -0.57 32 -0.15 33 0.08 34 0.28 35 0.28 36 0.28 4 -0.56 44 0.1 49 0.1 5 -0.36 50 0.1 51 0.1 52 0.1 55 0.15 6 -0.66 60 0.15 65 0.15 66 0.4 7 -0.66 8 0.05 9 0.18 > 9.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 8 11 15 20 23 rings 6 20 23 26 29 32 33 rings 6 4 27 30 31 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 17 18 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396618F00000001 > 101.0384 > 61.075 > 10940486 97 16894009617528613790 11136131 41 18336816567850397226 11227688 84 17978823141025674378 11719270 70 18339355365962375921 11763715 3 17905635227295013805 12608794 3 18049130536074825972 13140716 1 18341602721155147618 13540713 5 17395843728538011752 1361 2 18410294739278721545 13692114 37 18051965124158326571 13911987 19 18190768400331196596 14659021 117 17399512325749685906 14790565 3 18050289464163604055 14955137 171 18408601474794009616 15320467 1 18411138039645515531 15400415 2 18122628525079613485 15420108 30 17831290971864758752 15927050 60 17833274499362181476 16090146 7 18127148557082800768 16728300 4 17534587518722424376 18393751 57 18197754718857701098 18681886 176 18410853274417096074 19315958 150 18409732855785399481 19319366 153 18200869703454189957 20028762 73 18341893060316531847 21033650 10 16157102738178502871 21133410 171 17031589407548043067 23559900 14 18409442567008634161 3103668 31 17257382838625515167 3380486 145 17904223441765150361 4403749 210 18122049073191551585 46194498 28 18259983769496011637 5309563 4 18265896852376655878 613672 6 17903896895406870743 653340 110 16970827572354034904 6695519 79 17909568481837224081 6700243 42 17122854339560841462 9777508 108 17475795832520261737 > 696.57 11.96 8.7 1.13 25.78 3.43 0.11 2.98 0.92 -14.23 -2.71 0.03 -0.74 0.55 > 1505.97 > 378.7 > 2 5 10 $$$$