6166 -OEChem-04242404293D 54 57 0 1 0 0 0 0 0999 V2000 5.2407 0.2480 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3202 -0.5516 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 -2.0595 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 1.1130 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0494 -0.0147 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2799 1.0444 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9342 -0.3255 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3931 -0.4800 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3290 0.3819 0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4300 -1.3519 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -1.5200 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 2.3730 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 2.1968 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 1.9207 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 0.7683 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -0.0177 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 2.1049 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -1.7396 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -0.6473 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -0.2621 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -1.8018 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 0.7322 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -0.5468 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9808 -1.5646 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 1.0024 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 1.1313 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3261 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 0.1287 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -1.4190 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -2.1926 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.6746 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -2.4440 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 3.1901 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 2.7324 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 3.1595 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.1879 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.2991 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 2.3479 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 0.8940 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -0.8642 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -0.1118 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.2582 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 2.9298 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -1.7543 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -2.6561 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.1418 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -1.6065 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.6162 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.6562 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 -1.9272 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 1.6373 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -2.3146 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -1.3868 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -2.2882 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 6166 > 0.6 > 1 4 6 5 3 2 > 14 1 -0.57 15 -0.28 17 0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 0.49 24 0.34 3 -0.68 51 0.15 54 0.4 8 0.14 9 0.06 > 3.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 4 5 9 12 14 rings 6 4 5 6 7 10 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 21 22 23 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 20 > 0000181600000001 > 67.2621 > 40.7 > 10366900 7 13262397760683411285 11405975 8 18201997767534010906 11578080 2 16662881419776543535 12166972 35 17749113292030129796 12236239 1 17821732714887275868 12403259 226 18410284830963840408 12403259 415 18260539052252451124 12422481 6 17988647380398081495 12553582 1 18339066146937980241 12616971 3 17989200477522238078 12633257 1 16988562450207026521 12788726 201 17774457047877759624 13140716 1 18269272533473286067 13224815 77 18411695530230721381 13288520 33 18410011005360099100 13533116 47 18261110768851237130 13675066 3 18059850705314149912 13862211 1 18412541024729074831 14251764 18 18334855022569153026 14341114 176 18408605872328252632 15042514 8 18267585710848486160 15196674 1 18411697724795544329 15209289 33 18334855021730383035 15788980 27 18260264144285614231 17349148 13 17822011990977803018 1813 80 17458621259051705797 18186145 218 18115294678756680604 19141452 34 17775287209548048703 19591789 44 18411415145964661874 200 152 12829482671556097849 20028762 73 18202277034914265454 20261772 1 18201717387979649887 21150785 3 17095815364959960662 21267235 1 18409736144437949554 21279426 13 18337668595008584524 21682296 61 18200599077370326774 21792934 111 18411132529486857169 221490 88 18409448124369066184 22182313 1 17773604823085999332 22950370 63 18408042930901442800 23402539 116 18342731918720900902 23503953 91 16702018716281166228 23522609 53 18121251793980803444 23557571 272 18272658926065280669 23559900 14 18409440418749578048 296302 2 10592046868732656205 3004659 81 18187647973626228026 335352 9 18411134702144157893 350125 39 18410294704940367784 4214541 1 18410009905838188209 4340502 62 14908186364884541055 465052 167 18341615897993290822 5104073 3 18272088326743373001 59755656 215 18261672584437770559 7495541 125 18412263952178251704 9709674 26 18264487458642208803 > 476.3 12.18 2.31 1.06 1.47 0.56 -0.45 -5.18 2.7 0.59 0.25 -0.15 -0.14 -0.09 > 1018.833 > 262 > 2 5 10 $$$$