54747392 -OEChem-04242421293D 41 43 0 0 0 0 0 0 0999 V2000 -2.3124 -2.1384 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 2.0154 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -4.0490 1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 0.0420 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -1.3715 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 0.0075 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -2.0410 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 0.7836 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -1.3318 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 0.8176 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 0.7405 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -2.0948 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -3.5140 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.6432 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 1.7412 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 1.1832 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 0.9916 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -4.3143 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 1.3922 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 2.4903 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 1.8770 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 1.6854 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 2.3158 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 2.1282 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -2.0786 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -3.1488 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.6709 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -0.0290 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 1.8805 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 0.9957 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 0.6534 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 -4.9705 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -3.6611 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -4.9072 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 1.2653 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 3.2075 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -3.0104 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 2.2219 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 1.8812 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 2.9005 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 2.6684 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 54747392 > 0.6 > 1 4 2 3 > 35 1 -0.53 10 0.12 11 0.03 12 0.14 13 0.49 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 5 -0.03 6 -0.01 7 0.01 8 0.62 9 0.08 > 3 > 6 1 1 donor 1 2 acceptor 1 3 acceptor 6 10 14 15 19 20 23 rings 6 11 16 17 21 22 24 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 0343610000000001 > 101.5211 > 30.447 > 10165383 225 18336559247616186988 10411042 1 17257935893021908207 10493431 412 18410300237042952353 1100329 8 18338233752765795146 11582403 64 17098017669264532597 12160290 23 18120359119371561923 12293681 160 17989208135660567080 12390115 104 18340221785209371608 12500047 106 18339080505546706100 12553582 1 17547854053997876783 12730499 353 18336834091796018377 12788726 201 17978209883877390810 12969540 114 18408595968155287117 13134695 92 17615398169772455583 13140716 1 18408603625955212770 138480 1 17762620590297688074 13878862 14 17831568783403203805 13955234 65 18192435156579087235 14178342 30 18119521292217682304 14790565 3 18340215089419141488 14848178 96 18412823577463443640 14955137 171 18048315548903431610 15042514 8 17832148594748992843 15230672 131 18335426782022757598 15842332 3 17701526309101206933 16087824 20 18051413161560397791 16752209 62 18192982940428109371 16945 1 18121499051073743067 1813 80 17194042198632011519 18222031 100 8502368923366031753 19784866 34 18411980243607745277 204376 136 18408323285145182537 20510252 161 18126850623189440161 20739085 24 18117009792379396108 21033648 29 18340483464671805225 21049683 118 18195501861443129824 21120745 212 17252610356495916957 21279426 13 18341907272980181078 21796203 349 17546476400230133251 22122407 14 17767706970592514313 22149856 69 18189638081367749529 22182313 1 18338253642210482751 2255824 54 18197774401690848591 22907989 373 17833547177797003252 2334 1 18409730698403970574 23559900 14 18196364823563075035 23569917 315 18411129238593173718 23845131 108 18335144181084347947 23929065 36 17696164265432574320 2748010 2 18336839648771809239 283562 15 18266453407535873187 3091708 16 9263902771422905779 3178227 256 18192443969461867842 335352 9 18411139100649358150 3380486 145 17116350126918285539 350125 39 18193284202910119809 458136 41 18337397024047305069 469060 322 18117006674902357419 474 4 18341324488298269201 495365 180 18337943489768629257 5104073 3 18335140881884384913 59755656 520 18410572916063537772 633830 44 18130792226473275101 7364860 26 18195808453473027902 7808743 9 18118690048521940228 81228 2 17904199578678816602 84936 182 18200026235896083553 9981440 41 18410283727367528115 > 471.32 8.82 4.67 1.14 1.38 6.35 -0.04 -11.06 -0.92 -1.13 0.46 0.32 -0.17 0.36 > 1032.748 > 254 > 2 5 10 $$$$