44202341 -OEChem-03192406523D 75 78 0 1 0 0 0 0 0999 V2000 -1.1239 0.4515 -2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -3.2289 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 3.0934 1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 2.4828 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 -1.9888 1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9276 -0.2266 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 3.1567 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 -0.8981 0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -1.0564 -0.5599 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.6276 -2.1749 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8650 -2.7704 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7598 -1.2848 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.5888 -1.5884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0364 0.3968 -1.2479 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3594 -2.1664 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 2.9589 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.9499 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 3.4951 0.9792 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5342 1.5128 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 1.1527 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 2.9791 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 2.6066 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.1442 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -0.5514 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 0.7824 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.3879 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 4.8298 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.0395 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -1.1873 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -1.5341 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 -1.4194 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -1.7970 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -0.7613 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -2.6074 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 -0.5362 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -2.3822 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 -1.3466 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1591 -1.1117 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4883 -2.3321 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 -3.1556 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5362 -3.3127 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3586 -0.8288 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6553 -0.6802 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.5682 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 0.4953 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 3.7667 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 3.0997 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -1.0532 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -1.7832 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 3.6153 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 1.4302 -3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 0.6630 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 2.4114 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 -0.1247 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 2.8695 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 3.2323 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 1.5471 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.4415 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 1.4039 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 4.7943 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 5.5982 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 5.1721 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -1.9705 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -3.0705 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -1.9588 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -2.5827 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -0.7467 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.3578 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -2.4356 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 1.7551 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -0.1226 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -3.4171 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 0.2760 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -3.0366 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 -1.8218 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 70 1 0 0 0 0 5 38 1 0 0 0 0 5 75 1 0 0 0 0 6 38 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 54 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 M END > 44202341 > 1.2 > 1 23 19 40 37 18 30 26 8 13 28 24 38 21 9 5 27 6 11 17 31 39 35 7 33 4 10 20 29 32 12 22 25 14 3 36 42 34 41 2 16 15 > 50 1 -0.36 10 -0.1 11 -0.2 12 -0.2 14 0.28 15 0.63 16 0.3 17 0.27 18 0.3 2 -0.57 20 -0.14 21 0.57 22 0.2 23 0.08 24 0.12 25 -0.15 26 0.28 28 0.41 29 -0.15 3 -0.57 30 -0.15 31 0.27 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.09 38 0.63 39 0.1 4 -0.68 40 0.1 41 0.1 42 0.1 43 0.1 5 -0.65 54 0.37 57 0.15 6 -0.57 65 0.15 66 0.15 7 -0.66 70 0.4 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 8 -0.55 9 -0.81 > 11.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 3 5 6 38 anion 6 20 23 24 25 29 30 rings 6 32 33 34 35 36 37 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A2796500000001 > 125.9193 > 60.956 > 11297750 10 18334570274817456861 11456790 92 18336564776372831435 12758862 65 18340779224746496707 13383668 362 18124877017573198163 14068700 675 18187651301582012031 14747281 78 10375330932675997445 15183329 4 10447922889471019982 15320295 40 14418131825383906806 15347590 135 18410291389721994658 15721738 202 18261116300325820524 15840311 113 12823030710995751260 21130935 74 18043242450072584658 21344244 78 17988938772918294165 21927370 108 18334860485398191254 21987483 16 17676482870473849386 23559900 14 18041559252309232205 23576562 1 10375281445610061306 2747138 104 18341900662809689366 3418910 222 18412551990466812588 3552219 110 18411425012332832956 392239 28 18341895156592783876 4112364 45 14836122204163455587 4144715 1 17838054806900431350 439807 62 17968385623783384775 469060 322 17823423687004807212 6376802 137 18410018714652452777 9962374 69 18270398425624332823 > 731.86 22.48 4.89 2.14 1.44 4.84 -0.12 -30.75 12.74 -2.21 2.42 0.89 1.3 0.76 > 1543.824 > 409.2 > 2 5 10 $$$$