60442685 -OEChem-04252405273D 43 45 0 0 0 0 0 0 0999 V2000 1.4189 2.7294 -0.8077 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -1.6723 -0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -1.4499 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 1.6073 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 0.7905 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 0.3696 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 -0.6328 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 0.5298 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 1.1001 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -0.4920 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -0.8355 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 1.3615 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.1274 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 -0.5860 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.6756 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 -1.7069 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.4418 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.3988 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.6287 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -1.7539 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 -1.3693 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 0.8278 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -0.5376 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 0.4250 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -3.0506 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8550 -0.0427 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 2.4266 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.6351 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -2.6269 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 3.1594 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 1.5715 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 -2.7072 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5418 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 -2.4175 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 1.4742 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -0.9521 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9195 -1.5554 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -3.5662 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -3.5018 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -3.2049 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5331 0.8007 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0350 -0.4643 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0530 -0.8024 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 17 2 0 0 0 0 4 24 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 18 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 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 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 60442685 > 0.8 > 7 22 32 21 23 2 16 37 19 29 9 13 27 15 36 10 20 35 14 8 28 1 34 24 5 12 17 33 26 11 30 18 25 4 31 6 3 > 37 1 -0.08 10 0.09 11 0.08 12 -0.15 13 0.44 14 0.12 15 -0.15 16 -0.15 17 0.54 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.28 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.49 6 -0.57 7 -0.55 8 0.05 9 0.17 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 9 13 18 rings 6 10 14 15 16 19 20 rings 6 8 11 12 21 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 039A483D00000007 > 82.9492 > 40.597 > 10906281 52 18115605845702203456 11135609 127 18198899395687159200 11719270 70 18060703887767306726 12107183 9 18409449193736684461 12236239 1 18342175600655796795 12516196 113 18342455954825722680 12596602 18 17274824688198285290 13402501 40 18334856126312574386 13533116 47 18059856143054073970 1361 2 18412263917792802046 13685833 64 18260830397264162440 13914758 101 18410857642626014025 14117953 113 18413395324184939206 14123256 10 10303815384347571833 14170010 4 18409449189241224596 14251764 18 18411982472558355565 14251764 46 13326854439728995376 14347424 109 18412541037972958968 14856354 85 14779552288465814835 15183329 4 18410581681738133325 15461852 350 16988840622839268197 1577012 14 18337113491976601205 16120349 18 18343014527664351824 17857418 61 18413107290165042670 1813 80 17530686498621816828 18335252 114 18408877444054975405 20157964 124 18343304764468941014 20511986 3 17917982906252656014 20554085 129 14692569901236930799 21095086 128 13334732431999763409 21267235 1 18260551121237010236 21298829 104 18343023280796722857 21315763 28 18336828689069817453 21774942 28 17202776891139489721 21859007 373 18042396951015091573 22224240 67 12535627176267745380 23559900 14 18339636875161954249 249057 3 18408603682396059047 3004659 81 18040999553540681972 3103668 31 17823127930745750317 335352 9 18335140911970241501 4073 2 18114748251542759330 59755656 215 17822289059639912227 59755656 520 17240479247913622531 6299153 45 18341057303073495505 67856867 119 18270398437469627360 99344 41 18341893000482713455 > 506.37 23.16 2.47 0.74 26.74 0.2 -0.02 1.3 3.63 -2.7 -0.64 -0.48 -0.07 0.01 > 1084.113 > 281.1 > 2 5 10 $$$$