51269916 -OEChem-04242422323D 42 43 0 0 0 0 0 0 0999 V2000 1.4100 -1.3325 0.0357 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 2.6435 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.1723 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 3.5282 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.7246 0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 -2.3895 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.0528 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -2.3921 -0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.9125 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 1.2290 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 0.1008 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -0.4455 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 1.9274 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 2.5583 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -1.1601 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -1.2496 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -1.0908 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -2.0132 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -1.2691 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -3.4816 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 3.9173 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 0.0551 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -3.2407 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 3.7976 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 2.8508 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 1.5825 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 2.1698 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 0.8152 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -1.6459 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -2.7018 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9994 -3.9642 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -3.8561 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -3.7944 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 4.6544 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 4.2304 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 0.9846 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -3.0323 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -4.2821 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 -3.0496 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 4.7564 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 3.0522 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 3.4611 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 51269916 > 0.8 > 1 30 60 38 88 10 84 55 26 46 70 82 76 27 29 56 40 71 78 68 87 86 85 77 63 7 45 32 67 80 36 69 59 5 74 28 44 61 79 43 3 22 72 37 57 15 53 21 49 89 35 8 62 34 47 52 23 64 20 2 54 75 51 42 48 16 41 83 39 4 17 14 12 19 73 81 25 65 50 66 31 18 58 33 6 13 9 24 11 > 27 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.71 16 0.71 17 0.05 18 -0.18 19 -0.15 2 -0.43 20 0.18 21 0.28 22 -0.01 23 0.3 28 0.37 29 0.15 3 -0.28 30 0.37 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 -0.73 9 -0.18 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 3 17 18 19 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 23 > 030E511C00000001 > 43.2654 > 40.598 > 10050765 1 18337954464475505428 10411042 1 18411703158045380630 10688039 33 18187365437154532381 1100329 8 17183336223567834995 116883 192 18410012113593692692 12107183 9 18199762357901219979 12293681 4 18186525427091799291 12403259 226 18411979187135078009 12645989 146 18342454838076619767 12788726 201 18261393291683832802 13052359 8 17975970973334082356 13540713 4 18198611165280221272 138480 1 15383587284307042421 14341114 176 18339368573456549811 14866123 147 17980205188370395883 15042514 8 18195246607647818656 15081414 286 18337114578323907745 15196674 1 18339079401518623435 15420108 30 17551493867114115256 15885798 251 18410011035419712450 15927050 60 17548131131154832413 1601671 61 18267305524393495776 17492 89 18196091277555422223 18335252 114 18410562999848935423 19591789 44 18338798905614848312 20645477 70 18410292549278417258 21065198 57 18268148837206763971 21267235 1 18411427210517597690 21279426 13 18336260137825129197 21307412 95 17336478441395655398 21478907 32 18267306430779268882 21641784 216 18041296404094612004 221490 88 18192717971301134163 22182313 1 18269817779930488760 23559900 14 18341326794854222691 3004659 81 18259707796499286982 335352 9 18411420584089500151 3421961 26 18342175604987901938 350125 39 18411136944512997880 4409770 3 18118962491002533709 5104073 3 18340488988368487195 56633871 153 18339933701174668107 59755656 215 18193275191873443863 6443956 14 18410014359893373470 7164475 11 18335988584465660268 7237137 82 18190193291066871372 9709674 26 18120094146150189939 > 458.45 10.9 5.07 0.75 0.47 3.58 0.07 -10.23 0.25 0.6 1.04 -0.15 0.2 1.58 > 956.487 > 262.9 > 2 5 10 $$$$