23577110 -OEChem-04192406263D 60 64 0 1 0 0 0 0 0999 V2000 1.8174 1.8476 -2.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 2.5950 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 -2.3785 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7635 -1.0637 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 -0.5158 -1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8699 -1.3002 1.1301 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8677 -0.1067 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.4666 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -0.7056 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 0.4435 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -0.3351 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 -1.8829 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -2.6552 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -1.5020 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 0.0622 -2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -1.4927 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.8989 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 2.1933 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.5046 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 1.4046 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 3.0934 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.6990 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.9960 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.1530 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 0.4309 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 0.7449 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 0.0226 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.1797 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 -0.2470 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 -1.1287 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 -1.4883 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -3.4349 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1946 0.2576 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 -1.3667 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 0.5932 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 1.4245 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.5960 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -0.7410 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 -2.5797 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -1.7768 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -3.3627 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -3.1021 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.4083 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -1.9536 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 -0.6065 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 0.2076 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 1.0325 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -1.9099 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -2.1770 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -0.5409 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -0.4910 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 4.1048 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 3.4131 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 3.5199 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 0.3040 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 0.8666 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 -0.3937 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 0.1879 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.6164 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 -2.6511 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 54 1 0 0 0 0 3 31 1 0 0 0 0 3 60 1 0 0 0 0 4 31 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 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 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > 23577110 > 0.8 > 1 8 17 16 7 11 15 13 12 10 14 6 5 2 4 9 3 > 28 1 -0.18 17 -0.14 18 0.08 19 -0.15 2 -0.53 21 -0.15 22 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.03 29 -0.18 3 -0.65 30 -0.14 31 0.71 4 -0.57 51 0.15 52 0.15 53 0.15 54 0.45 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.5 7 0.14 > 5.2 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 31 anion 6 17 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 5 6 7 9 10 11 rings 6 5 6 8 9 12 13 rings 6 5 7 8 10 12 14 rings 6 6 7 8 11 13 14 rings > 31 > 0 > 2 > 1 > 0 > 0 > 1 > 3 > 0167C21600000001 > 113.6579 > 63.199 > 10 15 10592042474907168676 10369192 42 12179846069885506411 10391435 84 18336817689447745154 10930396 42 13398632784396383207 11135926 11 18187925036753849163 11315181 36 18261114071401408584 12166972 35 18040439931802085732 12236239 1 18187652405563154540 12553582 1 18271816777974113777 12760667 363 18272367577032343145 12838863 1 17774707762636235335 13782708 43 17677616543633389227 14068700 675 18410855456661967276 14279260 333 18333730183356404250 14705955 166 16199883764836620835 14849402 71 13038319533849787770 15183329 4 16515398548075566688 16114785 44 15409783449718573993 1813 80 17916040108272921169 18927931 339 18272938223720159381 19246450 95 18057347041046184603 19311894 1 18197494232590677811 21033648 29 14764085436237244817 21033650 10 14779540162960930677 21424621 283 10735868475120756644 21756936 100 10951758682177022572 21792961 116 18186517692462308067 22393880 68 16733260252520908689 23389318 12 17749117678394486446 23522609 53 17842589445386701136 23559900 14 18268419312534937305 23576562 1 14924811028585271318 25025965 108 17845070906177090846 3004659 81 18186794803556833200 312425 54 16271940297701341926 32027 91 18341888653479424528 3383291 50 18408606980799964218 3711267 37 12247381433826089930 397830 11 17845921993212330584 4098825 35 16950565510521587117 4403749 210 13758069697281601141 463206 1 18340488992357771234 4756326 101 14691747407438551923 484985 159 18410018762878411051 497634 4 15285630045869324695 5080951 261 18059008376766538337 5104073 3 17416413267030181467 5372103 7 12246576474970321307 54039377 194 18260558843535675690 5470011 282 17821732741575179070 559249 180 18410012100661447961 57527293 21 17560239253272560172 57527295 17 15213010553232632481 6691757 9 18127978512168177969 7970288 3 18341612684688425014 9953998 17 16630528418687888458 > 622.23 20.03 2.87 1.87 39.84 0.64 -0.53 -17.7 -0.69 -0.58 0.67 -2.25 0.12 -0.81 > 1369.904 > 338.2 > 2 5 10 $$$$