6865722 -OEChem-04242405183D 47 50 0 0 0 0 0 0 0999 V2000 7.6801 2.1386 0.0462 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.4884 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -0.4222 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.7263 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.6084 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 0.0903 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -0.2183 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 0.8230 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 2.0328 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.3685 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -1.6417 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.8525 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 3.2756 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.2477 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 2.0884 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 3.2801 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -2.3279 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -2.3351 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -3.7094 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -3.7167 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -4.4038 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 0.6118 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 0.9812 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 1.6116 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -0.7276 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1933 -0.0815 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 1.2625 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 -1.0766 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4576 0.6452 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 2.4180 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 -0.0773 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 4.2037 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 4.2384 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -1.8017 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.8147 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -4.2446 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -4.2575 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 1.6196 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -5.4794 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 2.0642 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 2.6615 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 -1.5221 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5266 2.0853 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5009 -2.1252 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3902 1.2577 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3724 1.2437 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4547 0.1928 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 6865722 > 0.8 > 1 8 4 7 5 3 2 6 9 > 43 1 -0.11 10 -0.24 11 0.05 12 -0.15 13 -0.15 14 0.71 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.3 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 0.03 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.37 6 -0.51 7 -0.05 9 -0.15 > 6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 5 4 7 8 9 10 rings 6 11 17 18 19 20 21 rings 6 22 24 25 26 27 28 rings 6 8 9 12 13 15 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0068C33A00000001 > 82.4805 > 55.922 > 10050765 1 18266741268744071425 10165383 225 18261956345196802708 10411042 1 17979074882518703958 10595046 47 18341894095936373857 10835480 77 18335978693456950213 11135926 11 18338785810159258660 11719270 70 18411978083718782360 12107183 9 17837498449321013089 12730499 353 18409171025810808792 13073987 5 18411420575605411153 13533116 47 18342174441125546379 1361 4 18412261766652386303 13692114 37 18267856375661629378 13785724 45 17838904724355561982 13835254 42 18263364707327313429 14118638 360 18272373045006272265 14150023 79 18335420179930107618 14461889 52 18187929533890212795 14565420 104 18339635758982199184 14675020 138 18200578303156627864 14790565 3 18050287265303898324 15001296 14 18335133186116243659 15250474 111 18201140149055917287 1577012 14 18131627890624437815 15890870 6 18338519772082051692 15927050 60 18340485685407267286 16990366 60 18047470028846803482 16993427 108 17244967256831522850 17492 89 18197216949253010841 17844677 252 18338803291319925857 18335252 98 18337114562119549691 19315958 150 18408327692525056475 19427546 62 18264772232744678724 20157964 124 18410293614245216185 20505436 4 17988356074573429854 20771845 140 17274814719911819134 20771845 171 17894640236784537062 21033648 29 18125710439108445520 21049683 118 18053077796219974136 21049683 271 18189342282421535350 21130935 74 18409735046134591067 21133410 32 16304637515203531218 21344244 78 18128521692254403296 22224240 67 18337668728538147096 23081809 10 17775562010673056049 23522609 53 17773899579167699953 239999 70 18341615871743900446 255183 451 18057614153220402718 3178227 256 18336258020976204560 335352 9 18411142476884569044 3411729 13 18408602570004946986 4073 2 18261116322354733707 4149490 64 18260830401802204515 4197921 191 18272934900090887585 4874694 18 18335133229086443883 5104073 3 18336273349598180177 5385378 56 18409725162960980200 54076057 127 18341342136387681235 57359948 33 17603867767356556669 59755656 215 18335143098488714876 6025842 7 18411982455689703278 6700243 42 16621542974503598510 9962374 69 18341604885407675847 > 576.07 23.27 4.53 0.82 55.81 4.28 0.01 -11.89 0.37 -11.27 0.02 -0.69 0.63 0.01 > 1259.683 > 320.8 > 2 5 10 $$$$