56187248 -OEChem-04192415433D 52 54 0 0 0 0 0 0 0999 V2000 -3.8119 0.5471 1.3692 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -1.5203 -0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 1.4397 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 0.2943 2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 3.5807 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -2.3323 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 -2.1663 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 0.6124 -1.4987 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8303 0.5341 -2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 1.0268 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.8920 -0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 0.0763 -1.5098 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2372 0.1024 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 2.4526 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.4734 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 2.8169 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 2.3926 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -1.0080 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 1.4346 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -1.0915 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -2.1713 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.0573 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.9024 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -0.3846 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 0.1477 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -0.0072 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 -2.3383 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 -3.4182 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -0.5046 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -3.5016 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -1.3392 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.1796 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.9355 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 3.1087 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.5875 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -0.1808 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 0.3280 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 2.7484 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 3.8489 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -2.1419 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 1.4672 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.1906 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -0.1261 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -0.4043 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 -2.4198 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -4.3243 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 0.1855 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 0.0696 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -4.4725 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7302 -2.0373 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8594 -1.9259 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6222 -0.6958 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 5 17 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 2 8 -1 12 1 M END > 56187248 > 1 > 2 57 92 64 109 49 103 83 53 76 67 94 46 98 59 40 99 31 69 80 14 45 87 105 88 32 61 63 97 89 110 37 102 111 71 21 106 86 100 104 41 79 30 65 9 66 13 43 101 95 107 52 51 68 27 60 23 84 74 8 73 112 36 78 28 18 108 47 54 70 26 16 6 96 91 29 72 22 85 56 48 12 75 34 77 58 35 113 90 5 10 17 81 25 62 24 38 39 33 93 44 7 11 55 20 4 82 42 50 15 19 3 1 > 38 1 1.45 10 -0.85 11 -0.66 12 0.91 13 0.36 14 0.36 15 0.3 16 0.3 17 0.54 18 -0.01 19 0.09 2 1.2 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.65 30 -0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.52 9 -0.52 > 8.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 10 11 13 14 15 16 rings 6 18 20 21 27 28 30 rings 6 19 22 23 24 25 26 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0359597000000002 > 69.561 > 55.947 > 10369192 42 12685095856679107081 10391435 84 18410563012211591210 10622 236 18127685148668977951 10930396 42 14477248167816424195 11135609 201 9367337137462107668 11200772 48 18042115471754112237 11315621 136 18261957461265449830 11409948 35 17978794842562827923 11443803 9 16773246064384386057 12107183 9 18340782446309358129 12422481 6 17418098698001740390 12522641 126 18188777292533416860 12643181 29 18335136475205896258 12760667 363 18410012109119546180 13761468 95 16662594477612388413 13782708 43 18060700589917991110 14848178 5 18271240624895436353 14950920 106 16845294989880708339 15183329 4 15140956253840159124 15188451 53 17632571669540645277 15510800 12 18131359608664102358 15728490 51 18411982495077508542 17349148 13 18058179486716570677 17492 89 18194404626617388259 17627616 140 17895465913165239930 17780758 139 17917997156990885801 17857418 61 18411420596599926850 18393751 57 11311769601375149645 18927931 339 18410302384631595147 20691028 202 10809884294509109127 208703 8 18337111288463699803 21033650 10 16877931716419207389 21458453 9 17846205675438195202 22393880 68 17968364749835773851 23559900 14 18337102475238105593 25122255 55 18413389847368205558 2838139 119 7853565795671705466 312425 54 17703518688130958210 32027 91 18411132545848977104 397830 11 18060127770361716072 4098825 35 13045937980486832256 44062 13 18260822748486447823 445580 204 7997970172427695118 484985 159 18341335569962947215 508706 21 18269284477582196806 5104073 3 17988654037544857657 531348 171 17967808315390159575 559249 180 18413392021412701001 6034566 193 8286209340192761089 6431902 208 18411702093009555318 6691757 9 17916597436414716481 7970288 3 18410575093707174910 > 589.64 19.31 3.64 1.64 28.28 0.63 -0.08 15.86 1.34 -2.4 0.02 -1.88 0.11 -0.51 > 1226.976 > 335.2 > 2 5 10 $$$$