69476997 -OEChem-04232419293D 45 47 0 0 0 0 0 0 0999 V2000 -1.7220 -1.9884 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 1.4158 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.2049 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -0.4621 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -1.8202 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -0.5391 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -0.3240 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 0.4546 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.1267 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.9041 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 2.0954 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -1.1966 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -0.9399 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 0.2961 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 0.5485 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -0.5100 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.0862 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.8389 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -0.2528 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 2.0779 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -2.9183 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 1.0313 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 3.4530 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -1.5521 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -0.6052 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -0.9806 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.3498 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 0.2201 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 1.3829 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 1.2417 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 2.5629 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 2.2070 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 1.9433 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 3.1265 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.1850 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 2.6766 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.0390 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -2.7043 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -3.0436 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -3.8635 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 1.1962 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 1.1555 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 3.6500 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 4.2048 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 3.5819 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 69476997 > 0.8 > 1 8 6 14 3 15 4 2 5 9 7 12 10 13 11 > 23 1 -0.57 12 0.62 13 0.03 14 0.05 15 0.03 16 0.12 17 0.62 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 0.3 22 -0.15 23 0.14 3 -0.57 35 0.37 36 0.15 37 0.15 4 -0.73 41 0.15 42 0.45 5 -0.48 6 0.3 > 4.2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 15 16 18 19 20 22 rings 6 5 13 14 15 16 17 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0424228500000001 > 54.2364 > 35.547 > 10382601 240 18187078464672027562 10411042 1 17617370680474133118 10493431 412 18192430986060457676 11045515 52 11095899167161923906 11089746 13 17775273976685289656 11370993 144 18115870698749465749 11640471 11 17989212504005718683 12107183 9 17979916017075918147 12390115 104 18048047556002707268 12422481 6 18116410601950328392 12644460 14 18259980449317467522 12788726 201 17202774670414499345 12892183 10 18260840314733863779 13140716 1 18335138682830025826 13583140 156 18260267443400791859 13590594 115 18050571738246708138 13675066 3 17894349964738818893 13782708 43 11531574079444795768 13878862 14 18192408815497759861 14178342 30 18043815509545109450 14251764 38 18195246620638904257 14739800 52 17559935745413763352 14790565 3 18263368152091180908 14848178 96 18341607165766050744 15188451 53 16081662187923305169 15209294 21 18341893038630659484 15475509 35 16588584184734583810 15475509 8 17914633661355304086 1601671 61 18334579019042992012 20157964 124 18338229350793127197 20715895 44 17838337381199281737 20739085 24 18113624490867259572 21065199 12 18187090533667195075 21421861 104 18115578250204745114 21503847 285 18270971124171768642 23557571 272 14117506646025041555 23559900 14 18264765467691438666 2748010 2 17975951217217802446 283562 15 17833542771060927694 2838139 119 15912745311432514152 335352 9 18409441484787470158 350125 39 18336264557758121548 38570 142 18268453354587981380 469060 322 18119539984031360385 474 4 18410289220245856523 5048184 11 18340204197386567440 5104073 3 18261114032968009483 57724786 102 18200042716133802729 602551 16 15502385533841528137 6034566 193 17754188792465769364 633830 44 18272656735610581831 636775 72 17767682025475647936 7226269 152 17988925604517449408 7808743 9 18121781900867529272 7970288 3 8790620181728332408 79837 15 18117278283749073282 > 445.76 10.85 3.4 1.14 5.19 0.25 0.14 -7.46 2.76 -3.19 0.09 1.36 0.01 -1.01 > 953.449 > 245 > 2 5 10 $$$$