24848320 -OEChem-05032416263D 62 64 0 0 0 0 0 0 0999 V2000 2.5353 -0.7999 -0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.8009 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -3.3501 -0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -3.3510 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 -0.8754 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.8761 -1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.7834 -0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 1.7828 0.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 1.6655 0.1498 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3649 1.6647 -0.1471 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6625 0.4852 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 0.4849 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 1.6988 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 1.6984 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.9563 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 2.9556 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.7877 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -0.7883 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 2.6310 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 2.6300 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -2.0609 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.0611 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 2.9057 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 2.9056 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 1.2320 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 1.2309 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -3.2743 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -3.2748 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -4.4814 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -4.4816 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1043 0.2768 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 0.2760 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 3.7115 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 3.3933 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 3.7105 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 3.3930 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 2.1705 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 3.5297 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 2.1692 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 3.5286 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 0.9420 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.9411 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 3.8722 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 3.8720 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 0.8338 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 2.0845 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 2.0840 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 0.8331 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 2.1271 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 0.7414 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 2.1258 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 0.7400 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -5.4275 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -5.4279 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 0.7459 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -0.0411 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 -0.0421 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 0.7454 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -2.4655 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -2.4667 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 -1.4625 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 -1.4629 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 27 1 0 0 0 0 3 59 1 0 0 0 0 4 28 1 0 0 0 0 4 60 1 0 0 0 0 5 31 1 0 0 0 0 5 61 1 0 0 0 0 6 32 1 0 0 0 0 6 62 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 32 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 2 9 1 10 1 M END > 24848320 > 1.2 > 1 7 21 3 19 13 4 16 20 22 24 18 11 12 9 17 14 6 15 5 10 8 23 2 > 46 1 -0.57 10 -0.91 11 0.09 12 0.09 13 0.1 14 0.1 15 0.37 16 0.37 17 0.4 18 0.4 19 0.5 2 -0.57 20 0.5 21 0.09 22 0.09 23 -0.15 24 -0.15 25 0.5 26 0.5 27 0.08 28 0.08 29 -0.15 3 -0.53 30 -0.15 31 0.28 32 0.28 4 -0.53 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 47 0.45 48 0.45 5 -0.68 53 0.15 54 0.15 59 0.45 6 -0.68 60 0.45 61 0.4 62 0.4 7 -0.87 8 -0.87 9 -0.91 > 12 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 23 24 rings 6 11 12 17 18 21 22 rings 6 21 22 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 90 > 017B27C000000001 > 105.4138 > 96.484 > 1100329 8 18265908964285008198 11135926 11 18410852141195199821 11136131 41 18262233314003980675 11719270 70 18410291384909756849 12107183 9 18334855014137597648 13140716 1 18266477428759835096 1361 2 18338239262733692408 13692114 37 18270951453200220044 138480 1 17688885137141717860 14117953 113 18409449176746856324 14790565 3 18410583880756815685 15927050 60 18341059535918477431 20028762 73 18270962349511099542 20642791 105 18266184018021756881 23569917 315 18412549803305124630 4409770 3 18120945172570863729 4573279 73 18271796939161653447 5085150 59 18341045306686304058 6371009 1 18410576184180780460 9981440 41 18337965523146219169 > 603.41 14.56 5.91 0.99 0.03 5.99 0 -10.74 0.02 0 0 0 -0.1 -0.95 > 1283.339 > 333.6 > 2 5 10 $$$$