68861910 -OEChem-04252401083D 55 58 0 0 0 0 0 0 0999 V2000 7.6691 -0.1787 -0.2111 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 2.6105 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 4.7080 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -1.3419 0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -0.4711 0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 1.8420 -0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -3.6332 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -5.1145 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -3.3350 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -5.5969 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -3.8182 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -5.2943 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -2.7123 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -0.2565 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.9707 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 2.0218 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 1.1703 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.6055 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 3.2653 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 2.4234 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 3.4719 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 0.4211 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 0.6512 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 0.0124 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 0.4725 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.1665 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 0.0635 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 1.4816 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 5.7273 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.4375 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -5.3002 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -5.7176 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -3.8469 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -2.2687 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -6.6766 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -5.1244 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -3.2198 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -3.6622 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -5.9002 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -5.5878 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -2.8570 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -2.9567 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -1.1547 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.3288 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 4.0520 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 0.9671 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -0.1686 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 0.6553 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -0.4848 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1514 1.8130 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 1.1328 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 0.6819 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 6.6413 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 5.4927 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 5.9457 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 68861910 > 0.8 > 7 29 25 22 16 19 21 10 24 36 30 33 26 12 9 28 4 27 14 17 1 18 31 5 20 23 3 8 2 32 34 6 11 35 15 13 > 28 1 -0.11 13 0.37 14 0.41 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.36 20 0.08 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 0.28 29 0.28 3 -0.36 4 -0.87 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 > 7.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 5 14 cation 3 5 6 18 cation 6 15 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings 6 5 6 14 15 16 18 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041ABFD600000007 > 102.8628 > 50.928 > 102385 1 18051978322662042081 10290309 65 18050853217081133601 10411042 1 18048321333886593642 10483366 6 18339631335366617223 10940486 97 18261683631858411140 11049842 53 17540568745760175068 11297010 23 17397529919291014596 11763715 3 17974308800053504828 12107183 9 17836107919589923419 12236239 1 17531534157836902168 12553582 1 18047196529460266210 12788726 201 18262507186883159754 13540713 4 17178291699249997129 13690498 29 18194424362387629158 13757389 114 18336557031898320204 138480 1 16823897037541493906 13911987 19 18188478083003452549 140371 6 17472133354929486168 14659021 117 18340190999257866002 14674994 50 18201448033596185043 14790565 3 18120374255147491144 14844126 61 18335706069848291042 14866123 147 18410857693859984835 15042514 8 18336553801734247145 15131766 46 15070911956082506566 15230672 131 18192155885649476158 15439362 3 17182777671693157964 15927050 60 18267020562072581074 15968369 26 17616250278114425423 16087824 20 18408324381268931689 16989713 51 18129667547355146310 17539 30 18339640156580044230 18470217 77 18124287619295415544 21033648 29 18268415846876579816 21133410 171 17473206332936051538 21133410 32 15144062576490466434 21344244 181 18057619667430798927 21703447 108 18124022701628204944 23536364 44 18191848214764796967 23929065 36 18266999809180231048 24771750 20 17688042915846002196 25019877 29 18338526214004845637 255183 313 18269855197563941123 283562 15 18268713801431743353 3103668 31 18335690694461463815 4017518 198 17909254794664645910 5080951 261 18264463201315877806 5223283 242 17763730393422389759 59025328 239 16980937508962544775 5969126 39 18195525016492406332 59755656 520 18337668620846960062 6058803 2 18040719169786513560 613672 6 17834377292318760434 6669772 16 18198911296687855607 6700243 42 17766885875728626606 9981440 41 18045787788365669313 > 576.07 11.3 8.73 1.19 26.32 2.67 0.24 1.83 0.53 -16.31 2.87 0.03 0.98 -0.97 > 1231.571 > 327.7 > 2 5 10 $$$$