60188795 -OEChem-05052423433D 57 61 0 1 0 0 0 0 0999 V2000 0.3970 -2.0264 -1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 3.6252 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -0.7945 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.3918 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 2.5187 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 0.3045 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9807 -0.0043 -0.5875 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2729 -0.4335 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 1.7930 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 -1.7169 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 0.9604 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -3.7910 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -2.3323 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -4.8275 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -4.1481 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 2.1681 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -5.5195 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.4185 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 0.6841 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 3.0294 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 1.5588 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 2.7290 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.2466 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 0.0834 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 2.1263 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 -0.2000 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 1.8429 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 0.6797 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -0.5832 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -0.1901 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.0375 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.6304 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 0.1321 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 1.9144 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -2.5186 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -2.0384 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -4.1409 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -5.4256 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -4.4306 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -3.5420 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -4.1997 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 3.4226 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -6.2785 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -5.9391 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 2.6345 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 1.7611 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -0.2156 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.9541 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 3.4221 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 4.0025 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 3.0359 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2247 -1.1046 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 2.5270 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 0.4587 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -1.3274 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.7144 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 0.4138 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 60188795 > 0.8 > 1 18 20 23 29 31 26 30 12 7 19 25 9 15 6 8 27 24 17 4 21 13 28 3 22 11 5 10 16 2 14 > 31 1 -0.57 10 0.3 11 -0.14 12 0.05 13 0.58 16 0.1 18 0.28 19 -0.15 2 -0.68 20 -0.15 22 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 4 -0.66 42 0.4 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 7 0.44 9 0.37 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 4 12 14 15 17 rings 5 4 6 7 8 10 rings 6 11 16 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 5 6 7 9 11 16 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396687B00000001 > 106.1858 > 56.053 > 10074138 170 17693898133423851056 10090160 65 18340475699412417277 10675989 125 18191301577255563653 1100329 8 18339912814600722138 11991303 11 18117289244942735180 12107183 9 17408247963418884057 12156800 1 17195965626341273339 12553582 1 17260198696187949319 12788726 201 17831566948992738634 13140716 1 18270663346725374216 1361 2 18340197592433767439 138480 1 17979070479480503519 13911987 19 18339370776200273005 140371 6 18049717417322211488 14114206 34 16819701327029934007 14251757 17 17901093132598578645 14659021 117 16751275389744498226 14790565 3 18340210794536163476 14863182 85 18339920416455387532 14930077 153 17103440666977240764 15475509 84 17904465656382978842 15484559 13 18272081716862407941 15927050 60 18339355392413064118 17138139 8 17414404463803034271 18681886 176 18408315576238068856 19315092 285 16984299498114501699 19930381 70 18267860576345086947 20028762 73 18201144486624771910 20645477 70 18410289177502087189 20775530 9 17619913855326975023 21133410 32 16233993875200543195 21285901 2 17823129035058045589 21421861 104 18124042234511771521 22440779 20 16671402635308474073 23558518 356 17908429052372383153 23559900 14 18193268598803167113 4058900 60 18410303496843969877 460360 51 18050295760992446153 463206 1 18341320107880461911 57527295 17 17986650620850575989 6669772 16 18272097119416887356 70251023 43 17628650656462773327 9709674 26 18193556658365487245 > 569.24 8.47 6.28 1.45 9.54 8.44 0.34 -5.83 -1.65 -6.22 -0.79 0.26 0.31 0.1 > 1243.657 > 309.8 > 2 5 10 $$$$