70155272 -OEChem-04182423523D 58 61 0 0 0 0 0 0 0999 V2000 4.7672 2.5566 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.8240 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 1.7590 -1.3278 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3234 3.7341 -0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -0.3730 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 1.1361 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.5334 0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -2.5035 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -2.8347 -0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 2.6576 -0.8082 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2520 -3.5891 -0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -0.6769 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 0.2650 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 0.5675 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 1.4936 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 1.3871 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -1.1956 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -0.6363 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 2.4363 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.5228 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 0.7336 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 -0.8607 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 1.0122 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -0.9998 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 1.2290 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -3.2537 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 0.3612 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -1.7532 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -1.3309 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -3.0951 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 -2.6917 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 3.3751 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5691 1.2557 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.0189 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -1.4878 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.4611 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 0.5739 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 1.3187 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 0.3121 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 1.8807 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 2.2829 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 3.2174 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.3736 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.6390 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8920 0.7205 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 2.1038 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 -1.6648 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -4.3116 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -1.4633 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.6770 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 -3.8328 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -3.1087 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 4.3994 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 3.0917 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 3.3914 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5745 1.6020 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 2.0849 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 0.4264 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 26 2 0 0 0 0 10 19 1 0 0 0 0 11 30 2 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 2 3 -1 10 1 M END > 70155272 > 1 > 1 56 35 12 23 47 39 22 57 52 29 5 58 21 32 2 50 20 15 8 36 46 33 28 6 48 27 26 37 34 51 24 11 49 13 42 3 7 14 10 31 19 53 16 54 45 38 41 9 25 17 18 43 40 55 44 30 4 > 40 1 -0.36 10 0.84 11 -0.62 12 0.37 13 0.37 14 0.37 15 0.37 16 0.2 17 0.41 19 0.05 2 -0.36 20 0.31 21 -0.15 22 0.1 23 0.37 24 -0.15 25 0.08 26 0.47 27 0.08 28 -0.15 29 -0.15 3 -0.52 30 0.16 31 0.16 32 0.28 33 0.28 4 -0.52 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.84 7 -0.57 8 -0.62 9 -0.62 > 8.2 > 14 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 cation 1 7 cation 3 5 8 17 cation 3 8 9 26 cation 6 11 22 28 29 30 31 rings 6 18 20 21 24 25 27 rings 6 5 6 12 13 14 15 rings 6 8 9 17 18 20 26 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 042E7C0800000001 > 168.4607 > 71.338 > 10675989 125 17331397567819336077 10835480 77 18338231566368764069 11434127 23 18260828254044697247 11552529 35 18060416941477059547 13583140 156 18272927232835824733 13631057 29 18200591522607229567 13782708 43 17822570513543252538 14294032 229 18341049727014864438 144659 39 18059860549616511207 14659021 117 18262518229624100347 14790565 3 18197216060849083886 14856354 85 15912499050734712087 15064986 266 18410578353966979079 17349148 13 17530972418298808614 17844677 252 18412830204613097526 17980427 23 17530973496562246062 18608769 82 18340771537540311880 20511986 3 17531238393023209113 21033648 144 18336821979350259133 21236236 1 18411418444562985155 23559900 14 18340764823947265682 249057 3 18194401078499784478 2747138 104 18044663228461735986 32027 91 17979358564459946742 350125 39 18340770468193720842 392239 28 18271536384901783938 4015057 19 18199733796469317405 4073 2 18261114049852680266 4325135 7 18272654588153573434 4403749 210 18341600569064860466 5104073 3 18411698768683691970 550186 72 18336828718207161477 6695519 79 17845372305158616154 > 620.78 16.7 4.22 1.19 12.9 0.34 -0.11 -4.22 0.19 -3.57 0.54 -1.36 -0.11 1.51 > 1342.003 > 336.3 > 2 5 10 $$$$