53362050 -OEChem-03292403233D 54 57 0 1 0 0 0 0 0999 V2000 -3.1766 -0.6197 0.0856 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 1.5008 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 3.1729 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 -0.4342 0.1169 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5296 -0.7475 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 2.0775 0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -0.3981 0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3939 -1.4747 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -1.5741 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 -0.5606 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -0.6880 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 0.7427 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2012 0.6830 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 0.3691 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 0.1461 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 1.1891 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -1.1048 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 0.9865 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 -0.2649 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -1.3094 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 0.9307 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 2.1319 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 1.0858 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 0.0292 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 -0.2138 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 -0.7303 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 -1.2164 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5946 -1.7329 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0545 -1.9759 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 0.5708 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 -2.4513 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.2030 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -1.3635 3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0854 -2.5880 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -0.9248 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5557 0.3888 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -1.6527 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 0.0819 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 0.7961 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 1.6694 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 -1.6417 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6631 0.8011 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5486 -0.2592 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5786 1.4964 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 2.1693 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -1.9406 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -2.2986 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 2.9366 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 2.0533 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 0.3703 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 -0.5522 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9298 -1.4057 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9706 -2.3243 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 -2.7566 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 53362050 > 0.8 > 1 85 47 78 88 25 68 66 37 81 64 93 76 28 14 20 40 7 86 89 63 91 51 9 96 92 99 57 74 3 77 55 65 12 8 75 26 69 31 27 56 72 17 67 82 33 83 73 5 43 46 24 41 19 62 70 60 80 48 42 54 36 50 21 87 53 30 35 16 58 97 29 94 11 34 32 95 49 90 13 84 22 38 18 52 10 59 2 15 98 4 6 45 71 61 39 44 23 79 > 37 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.12 22 0.62 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 41 0.37 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 0.27 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 1 6 18 19 21 22 rings 6 15 16 17 18 19 20 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 032E3D8200000001 > 74.3722 > 45.689 > 10 15 18343584045165665346 10162869 55 17676209104847390332 10369192 42 15123512493449943701 106641 1 18411698803665564552 10669705 162 14201399343973539657 10674148 151 8142084243690560092 11211813 128 17846502529912402550 11315181 36 18186524302459233041 11386260 185 14418141746326130638 11646440 116 16917348126043166072 11724838 91 18409732863890076588 12166972 35 18041286547376704469 12539765 74 11527950084244020760 12643181 29 11530486648451572025 13560911 43 18341895199580036912 13862211 1 18342742940487807453 13885169 127 16008742494405380983 13914758 101 16950559939927937837 14251764 18 18407761439161503510 14849402 71 15267050497692122467 15064981 113 15430575339523114627 15065858 18 13840269204698249304 15131766 46 16518803915996607020 15419008 47 17203605978034168976 15461852 350 18272934929285064804 1577012 14 18261403204030761508 15840311 113 18334862758217158636 16120349 18 17603588577999130268 1768 4 15985090938830564834 18335252 98 17775291555875695198 19841028 212 17095512960570921546 21095123 293 11743846871917814715 21130935 74 17916874499689906198 21521721 280 14764344942250800518 21987483 16 18196930200695076715 22149856 69 17631471011288470235 22224240 67 17275102838348238470 23389318 12 17894634768790009212 23559900 14 12468940735233623863 23576562 1 9222643581228589219 249057 25 17968391077669463381 25019877 29 17203331117670883445 2747138 104 17132114632584622712 3383291 50 18412266151318214499 3633792 109 16805598144993959465 3711267 37 10375871904649840594 437815 12 14779270799580939726 4516262 110 17678187203528426268 474113 269 17749658597978700786 5381727 24 18342738495645529630 5758199 1 16200433572105985919 59682541 35 18060135466283805010 6126387 218 16805317777828712909 9663363 56 18202282516657928895 9689198 14 13398631662364842163 9953998 17 16415481563216147375 > 573.97 28.55 2.07 1.41 17.5 0.88 0.28 -10.69 3.39 -2.22 0.69 0.85 -0.35 -2.37 > 1223.031 > 319.5 > 2 5 10 $$$$