170365 -OEChem-04232414193D 41 42 0 1 0 0 0 0 0999 V2000 0.1623 -0.4690 -2.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -2.8017 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 1.7001 1.1861 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4493 -0.0570 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.2703 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 0.9857 0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 0.7806 0.4613 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0698 1.1143 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 0.0501 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -0.9030 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 1.9631 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 0.4252 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 2.0900 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 0.0631 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -0.9078 -1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2382 -0.8647 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -0.0315 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 -1.8500 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -1.8308 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 0.6881 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -1.3261 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 1.4515 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 2.7586 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 1.3689 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 2.4382 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 -0.1996 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 1.1646 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -0.2165 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 2.8240 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 2.6630 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 1.5716 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.7922 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -1.9441 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -0.8692 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -2.5627 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -0.8794 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -1.9979 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -1.9028 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -0.5214 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 2.3133 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -3.3672 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 170365 > 0.6 > 4 38 15 41 33 27 36 30 37 35 12 32 18 25 22 34 7 29 21 2 28 8 40 24 43 19 23 42 5 17 39 31 20 11 9 13 16 1 26 3 6 10 14 > 25 1 -0.68 10 -0.14 14 -0.15 15 0.6 16 -0.15 17 0.01 18 0.08 19 -0.15 2 -0.53 20 -0.07 21 0.26 22 0.08 3 -0.52 32 0.15 34 0.15 35 0.15 39 0.4 4 -0.52 40 0.15 41 0.45 5 0.05 6 -0.57 7 0.96 8 0.14 9 -0.14 > 4 > 10 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 3 5 6 17 cation 4 8 11 12 13 hydrophobe 5 5 6 17 20 22 rings 6 9 10 14 16 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0002997D00000004 > 68.319 > 50.825 > 11089746 13 16272205298027218720 11725454 13 18343292652808801055 12077114 3 18409450323038757363 12119455 92 17775284967253113204 12236239 1 15339123428904951317 12403259 415 18262805056187466509 12422481 6 17024009481390104698 12500047 106 18334858346124909754 12507560 40 18341338872085812014 12596602 18 16153717552151051713 12633257 1 18040431126807950828 13103583 49 14490480738194627397 13402501 40 18412821378661831681 13464514 151 18125168130308015905 13583140 156 18202003277988068654 13675066 3 18412266177050146360 14178342 30 17676776456293490195 14251764 38 18343024406326743417 14350574 20 11169909473029468840 15209294 21 18186236225590144371 15375358 24 18343302582862756090 15375462 189 14634871971943801524 15527383 91 12901547936120812703 17349148 13 14692577619540775702 1813 80 14418133972487857006 18186145 218 18339367361980022221 192875 21 15985105184730728418 200 152 16487255452334626841 20300324 65 12391521896586327018 20567600 254 18261103046642333557 20600515 1 18188224138587735221 20645477 70 17775008934216524158 20832881 197 18050579438933964582 21033648 29 18411692192951754265 21150785 3 10375592655573231664 21279426 13 18122064204487526590 212916 134 18260540126015049347 21524375 3 18410854361202181023 23402539 116 18337103579592956551 23419403 2 16955043623560309423 23559900 14 18264224555821907470 23622692 88 16805323301552242519 2838139 119 17989201525500085209 351380 180 18341891900812433617 4325135 7 17846493764843792407 474 4 18412545401485495625 495365 180 18202275871426098258 5104073 3 18335706009439304171 5385378 56 18117002087529372731 58807428 26 17676493809128012723 59755656 520 18335130999386708551 633830 44 18271243816098303013 7226269 152 18341326721971628248 9862522 239 17531235124664081407 9981440 41 18187082820027335715 > 414.33 10.49 2.19 1.46 4.95 0.46 0.41 -5.84 -1.32 -0.9 -0.69 -0.2 0.13 1.57 > 887.63 > 231.8 > 2 5 10 $$$$