4087852 -OEChem-05251307443D 55 58 0 0 0 0 0 0 0999 V2000 2.0875 1.8084 -0.3656 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -3.5672 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -2.2577 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.6126 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -0.6647 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -1.2417 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -1.6330 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -3.1609 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.3737 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -2.7123 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -4.2038 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.8871 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 0.3694 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.3570 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 2.6473 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -0.5579 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 2.1449 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 3.0211 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -0.9393 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -0.0640 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 2.5934 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 3.4695 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 -0.8259 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -0.3315 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 3.2555 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 0.0495 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -1.4723 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 -0.2099 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -0.6327 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.7346 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -0.9916 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -1.0313 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -3.6742 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -2.5925 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -1.0003 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 0.1495 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -3.3130 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -2.2501 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -4.8392 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -4.8553 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 3.6546 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 1.6347 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 3.1946 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 0.2332 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 2.4274 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 3.9846 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -1.1182 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 3.6045 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 0.4377 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 -1.9766 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.2142 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -0.6621 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 -1.0000 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 0.7616 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -0.3038 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 4087852 > 0.8 > 1 14 15 6 17 11 3 10 7 8 12 16 2 9 5 13 4 > 37 1 -0.24 10 0.28 11 0.28 12 0.07 13 0.64 14 0.03 15 -0.05 16 0.18 17 -0.15 18 -0.15 19 -0.14 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 0.14 3 -0.81 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 6 0.27 7 0.27 8 0.27 9 0.37 > 6.2 > 7 1 2 acceptor 1 3 cation 3 4 5 13 cation 5 1 4 12 13 15 rings 6 14 17 18 21 22 25 rings 6 16 19 20 23 24 26 rings 6 2 3 7 8 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003E602C00000001 > 85.5732 > 35.523 > 10050765 1 18337389448121335336 10411042 1 18194119844658713115 11135609 187 18121490264177687549 12422481 6 18125190241205942283 12597179 24 18127971914586032687 12645989 146 18197209477129190343 12788726 201 18263372541067182987 13140716 1 18408600353644080104 13383668 254 15769484409547896258 13540713 4 18270381910762812864 13540713 5 18187660144994320340 13692114 37 18342462487898410353 13757389 114 18263652761977370940 13782708 43 17988646286083949342 13911987 19 18045487626376780301 14347332 77 18336550533121833380 14400156 188 11453873787005801069 14674994 50 18272085016235917653 15131766 46 14782126278813130126 17980427 23 17604160276795281886 1813 80 18267593579012340095 19319366 153 17387413432677179712 19427546 20 18334859424335482132 21033648 144 18337936936424697476 21033648 29 17703209759950002160 21236236 1 18407759222858191000 2132832 1 17968382359117441476 21424621 283 17983862176982691001 21478907 32 18265615562416036621 22182313 1 18060148600267520118 23516275 137 16414363243456838293 23557571 272 18341898480949997634 23559900 14 18271799100100259448 23576562 1 17894636954211679588 23622692 118 18335422425860419260 244849 19 17559934637096020504 25147074 1 18041574614922505300 2747138 104 18192151710423468962 3383291 50 18412258429351416847 4073 2 18342454799711368678 4409770 3 18410006625195116159 504843 32 18042963178213097397 5080951 261 18118935097874978654 5104073 3 18339066130755312968 5912855 24 18261667082806159154 59755656 520 18196650696617919209 6677587 24 14597907727385773293 7164475 11 18264491852515559013 7237137 82 18260268559570069172 > 559.26 14.06 5.03 1.31 19.91 1.78 0.13 4.45 -0.84 -12.77 0.41 0.28 0.05 0.93 > 1187.009 > 315.5 > 2 5 10 $$$$