5220114 -OEChem-04262423063D 53 56 0 0 0 0 0 0 0999 V2000 -6.8425 1.1628 -0.0237 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 2.2191 0.3553 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -2.6832 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 2.6091 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 1.8527 1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 3.5575 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.7131 -0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.9468 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0793 -0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -2.0051 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -2.5651 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -2.0169 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.5645 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.8385 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -2.9798 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 0.4917 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -1.4691 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.6031 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -4.0055 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.3985 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 0.7785 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -1.1805 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 1.5837 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 1.9282 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -0.3761 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 1.0034 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 0.9985 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 2.6359 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2112 0.7690 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 2.4064 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 1.4730 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -2.9842 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.2778 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -2.2130 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -3.5874 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -1.0060 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -2.3293 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -3.2792 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -1.5836 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -1.9982 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -3.2654 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -4.9717 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -3.6764 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -4.1717 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 0.4261 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -2.2536 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 2.6618 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -0.8266 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 1.6276 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 0.4644 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 3.3606 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 0.0435 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 2.9622 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 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 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 5220114 > 0.8 > 2 15 23 12 24 6 14 16 18 21 11 25 3 7 13 4 10 20 5 9 17 8 19 22 1 > 39 1 -0.11 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.27 16 0.21 17 0.47 18 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.84 8 -0.81 9 -0.75 > 6.2 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 16 17 18 20 21 rings 6 18 21 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 7 8 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004FA71200000002 > 78.901 > 60.941 > 10 15 18334850616212704840 10688039 33 18045503268800087223 1100329 8 18411136956796480488 11370993 70 18263926544746300909 11513181 2 18131633352768590223 11578080 2 17130120196080764802 11756154 67 17977670810639139678 12156800 1 18195214876350413043 12422481 6 18126315097309573139 12788726 201 18194415613270182732 12838862 33 18338781339805632801 13140716 1 18340485668532787800 13402501 40 18410578353998426057 14117953 113 18337957779362622717 14394314 77 18342176631833921001 14765038 42 18129958771432754545 14787075 74 18059003986861224625 14790565 3 17975423726578037884 14866123 147 18408036308051868698 15131766 46 16010748124295405836 17492 54 18269253717801655477 18603816 31 16225764104376169536 20028762 73 18055909905654631415 20197701 30 18337668599140242132 21133410 90 17274260681798779073 21197605 99 18412267237997122607 21236236 1 18341330084477190430 21304304 249 18338237042251223318 22182313 1 17773620310880759950 23227448 37 18410576171532696887 23559900 14 18342171181171970544 3178227 256 18337967731582374401 335352 9 18410576150669602022 3380486 145 18264226818990195137 338550 245 18261398870677531956 350125 39 18339361975690106373 4340502 62 18340206297652234916 463206 1 18410857677038623069 469060 322 17385715928494984206 5104073 3 18338221757354004922 5171179 24 17557406971253636624 5486654 2 18341335509015935292 > 609.34 13.04 4.53 1.08 3.8 2.43 0.04 -3.49 -1.58 -4.73 -0.07 -0.6 0.23 0.22 > 1296.222 > 345.4 > 2 5 10 $$$$