156376 -OEChem-04262400173D 40 43 0 1 0 0 0 0 0999 V2000 4.9393 -1.8835 -1.3580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.2540 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -0.9325 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -0.6466 0.1774 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1485 -0.5030 0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6321 0.9044 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -1.5273 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 0.4367 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 1.9939 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 1.7792 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 1.1079 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.3515 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -0.0535 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -1.9370 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 3.2814 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 2.4177 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -2.4743 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 0.0654 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 3.4918 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -2.0381 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -1.0586 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -2.3266 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -0.6699 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -2.5489 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -1.4218 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.3697 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 0.4547 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 1.8370 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 2.5811 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 -2.7703 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -2.0700 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 4.1248 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 2.6525 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -3.4698 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 4.4909 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -1.3580 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -3.0451 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -3.2034 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 1.7083 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 0.0118 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 39 1 0 0 0 0 3 21 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 M END > 156376 > 0.6 > 2 4 1 3 > 27 1 -0.29 10 0.14 12 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.29 21 0.08 22 -0.15 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.45 4 -0.81 40 0.45 5 0.41 6 -0.14 7 0.14 8 0.27 9 -0.14 > 2.8 > 7 1 2 donor 1 3 donor 1 4 cation 6 12 13 17 18 21 22 rings 6 4 5 6 8 9 10 rings 6 5 6 7 11 12 13 rings 6 6 9 11 15 16 19 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 18 > 000262D800000002 > 70.2358 > 35.616 > 10319926 262 17907265812848097058 10369192 42 17343192390381248120 10411042 1 18409727344055559474 10616163 171 17979074113086087399 10967382 1 18337668744968611689 1100329 8 18339361838694907881 116883 192 18411698760183044180 12011746 2 18267017263505289493 12403259 327 15554160458552432614 12553582 1 18336818719543979362 12788726 201 18116715119221217546 13009979 54 18059307534033390691 13140716 1 18411698772761984705 13583140 156 14332825081301775454 138480 1 14807970926657814272 14022347 108 18260546727728157418 14178342 30 17693919096827049234 14251757 5 18264222343729321782 14790565 3 17331970421993988664 14866123 147 17980199677948122785 15042514 8 18121213178361595450 15196674 1 18410854360796018593 15442244 35 18411417340930184105 15536298 74 18342174513791876074 15664445 248 18194697079773685692 16728300 4 16163543565340041963 16945 1 18265321833343606120 17492 89 18194682798706972931 17804303 29 18341332197659005326 1813 80 18341623594126467982 19591789 44 18338234868892185291 20028762 73 17045705401291119150 20739085 24 18338255815827697705 21029758 27 18335990778576509878 21267235 1 18410581686302678235 21279426 13 18335409146327825733 21421861 104 18187351134934042600 221490 88 18190466154043647227 22182313 1 18265874939612202532 2255824 54 17829889093984956276 22907989 373 17824820044912326260 2297311 6 18340216176509720990 23184049 29 18410004412801610020 2334 1 18338509871368998655 23366157 5 17970343926368457732 23463225 33 18338232794686829357 23557571 272 18056483851240840318 23559900 14 18340481257063044946 2748010 2 18339061710527329628 3091708 16 9642456941317487016 335352 9 18338796706929222701 350125 39 18267026055008373792 352729 6 17185020675449815226 4409770 3 17900529078216161237 5104073 3 18412824685490497851 7097593 13 18267862972414325807 7237137 82 18188498952280555684 7364860 26 18194681703125665928 84936 31 16128106528730575847 8863177 126 17824279291735408803 9709674 26 18192432089603724571 9981440 41 17184181185332112201 > 437.9 8.28 3.85 0.82 0.65 2.41 -0.1 -6.64 0.08 0.72 -0.55 0.66 -0.18 0.34 > 958.841 > 237.4 > 2 5 10 $$$$