54713169 -OEChem-03292401023D 57 60 0 1 0 0 0 0 0999 V2000 0.6031 2.8620 0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -0.8914 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 2.9315 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -1.7073 -2.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -2.6888 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -2.3465 -0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 0.8301 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -2.0876 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -2.0886 2.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 1.1577 -1.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -2.1661 2.8925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 0.9529 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9758 1.1144 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4790 1.4457 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4329 -0.5580 -1.1321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9674 1.3052 -0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0212 1.5044 0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1261 -0.3127 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.9240 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -1.4047 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 0.8828 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.4298 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -1.0180 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -0.9484 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 1.1029 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -0.3590 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 1.5096 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.9263 -2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.5838 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -0.9146 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -1.7855 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 0.9360 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.2740 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 1.4988 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 1.7411 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 1.0040 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 2.3416 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 1.6807 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 0.0350 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 1.3245 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 3.2727 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -1.8593 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 3.1830 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 2.4522 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 1.4714 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 2.9658 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 1.9495 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.5668 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.8486 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 1.6503 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -3.1855 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -2.6862 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7087 1.4343 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 -0.7066 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -1.8838 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -2.7466 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 -2.2949 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54713169 > 0.8 > 1 20 9 4 3 16 8 2 18 10 21 12 5 6 13 14 24 7 11 17 15 22 23 19 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 2 > 4 > 0 > 0 > 0 > 1 > 168 > 0342DB5100000001 > 116.714 > 91.494 > 10165383 225 16415480497431073286 10369192 42 14618513532767743482 10498660 4 17704080585717145281 11007060 377 17974870659223051860 11578080 2 17531796944519072877 11595378 159 18410573959672077029 12236239 1 18409452518009866284 12422481 6 18129659674104592043 12553582 1 18202001045116673829 12633257 1 18335978680023318019 12788726 201 18342185427641788697 13140716 1 17985820673584596881 13224815 77 18272091569686286837 13533116 47 17894912910476550457 13583140 156 18188751929754014325 13726171 33 18059308646214221009 13782708 43 16271939232649433318 14341114 328 18412261731601005995 14790565 3 18127983102987043997 15297060 5 17489047997097944855 1601671 61 18131078146672331573 17138139 8 17903065969279803954 17349148 13 18260829267845999827 1813 80 17751642044631828374 18681886 176 17845940744032475868 19319366 153 18187364384997872866 20511986 3 18335689564252068045 20715895 44 17979632330655916225 20775530 9 16302595592448680442 21033648 29 16487252188243962635 21421861 104 18261114015229002978 22149856 69 17488763220436388539 23557571 272 16845008030478628199 23559900 14 17630055849603134671 25222932 49 18117853302871702587 350125 39 17774170002370098654 3633792 109 17749374963271503391 3680242 22 18411705344689838163 394222 165 18192719057658646100 4340502 62 17603878839481583889 460360 51 18115864097321337717 484985 159 16380544314069928810 5104073 3 17916880036514420691 59755656 215 17703242757672294348 6823239 73 17560809839725098704 7808743 9 17273962722326051048 > 616.34 10.93 2.73 2.25 7.99 0.24 0.24 -1.03 1.29 -1.28 0.45 -2.14 0.8 -3.41 > 1364.626 > 323.6 > 2 5 10 $$$$