3034026 -OEChem-05132416333D 52 55 0 1 0 0 0 0 0999 V2000 -3.6593 3.3736 -0.1593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 0.2289 1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 -2.5071 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 0.6378 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 -1.9339 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -0.9488 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 0.0212 -0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0346 1.1147 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3416 0.9757 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9525 -0.4125 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3033 0.5158 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8105 2.4142 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -1.3346 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 2.0501 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -0.6194 -0.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2792 2.1197 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.5125 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 0.0013 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 1.9464 -0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2549 0.5991 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -0.0717 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -0.7278 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.9231 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 0.4628 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -1.5742 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -2.0428 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 -0.8530 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 1.0206 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 1.0394 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -0.4507 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 3.2134 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 2.7707 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -1.4199 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.1644 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 2.4144 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 2.5709 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 3.0749 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 2.1671 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -0.7908 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -0.1901 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 0.9436 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 1.9915 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -1.6581 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.7148 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 0.0919 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -2.8466 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 0.6926 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 1.3058 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 -2.0488 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -1.9595 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -3.0095 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 -1.5764 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END > 3034026 > 0.8 > 1 2 3 > 24 1 -0.29 10 0.06 11 0.34 13 0.06 15 0.28 17 0.45 19 0.43 2 -0.68 20 -0.28 21 0.45 23 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.57 4 -0.57 46 0.15 47 0.4 48 0.15 5 -0.68 51 0.15 52 0.4 6 -0.57 > 3.2 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 15 20 23 24 26 27 rings 6 7 8 9 10 13 17 rings 6 9 10 15 16 19 20 rings > 27 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 002E4BAA00000001 > 84.6696 > 55.929 > 10319926 262 18338784629481108728 12107183 9 17756417163058034776 12236239 1 17748829609561521916 12403259 226 18339635741222158921 12403259 415 18130782369786951584 12403814 3 18271804662055806229 12422481 6 18343589520874525363 12553582 1 18337661009753695065 12596602 18 17603305968407104832 12633257 1 17131555036884497465 13009979 54 18041007219329701724 13073987 5 18334573530264724256 13140716 1 18194969767125306811 13224815 77 18409163350620023741 13583140 156 17387666470701718573 13675066 3 18201714072191167816 14178342 30 18336551495516605157 14223421 5 18410580544225973173 14341114 176 18334580156702884242 14420673 8 18193839245697062314 14790565 3 18410580604218956436 14955137 171 18341338850426274888 15196674 1 18410008815211829108 15209289 33 18260266369094660483 15685185 35 16884157388096724852 15788980 27 18407755936896966614 16945 1 18340193202227961990 17349148 13 17775284984570171150 17492 89 18336542823835034426 17844677 252 18335708234485492216 1813 80 17385441059230455973 19591789 44 18411134753541210382 20261772 1 18342739658457670371 20739085 24 18264781011341762453 20775438 99 11751197296444401113 21033648 29 17916848163055585312 21267235 1 18408611352796264482 21279426 13 18268149743497325406 22182313 1 18058740091259172303 23402539 116 18130493155437013356 23522609 53 18119845531493715028 23559900 14 18198901419117064646 23845131 108 17690575083216428569 312423 11 17968105243211094205 335352 9 18339638940967292756 350125 39 18411423920567283129 392239 28 18263097629454752499 4340502 62 14620524444971532615 460360 51 18055652624133071014 465052 167 18334304200759441387 5104073 3 18411410684089838512 5265222 85 18342746247781632318 59755656 215 18335420123684309999 7097593 13 17680693848903849251 > 528.17 11.43 2.86 1.24 4.34 1.22 -0.24 -3.04 3.62 -1.5 -0.04 -0.43 -0.3 0.51 > 1137.561 > 290.8 > 2 5 10 $$$$