57135083 -OEChem-03282414133D 31 31 0 0 0 0 0 0 0999 V2000 3.0786 -0.4612 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1483 -0.6115 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.8992 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 0.5818 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 -1.4811 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -0.4274 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 0.0316 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 0.7245 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 0.4114 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -1.1321 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.9152 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 1.4446 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.1749 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -1.2083 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 1.1515 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 0.4498 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.2827 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -1.0530 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -1.0186 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 0.6772 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 0.6619 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 -1.7657 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 -1.7409 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -1.7513 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 2.4858 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -2.2433 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 1.9854 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 1.2175 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.8956 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7526 -1.3722 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9956 0.1292 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 57135083 > 0.8 > 1 80 43 118 114 45 76 49 6 124 82 18 88 31 38 65 8 66 41 72 106 36 122 17 60 15 28 24 37 3 77 101 105 64 67 11 71 22 33 119 81 46 52 95 48 113 123 35 69 54 115 61 121 53 55 42 111 59 93 2 63 51 56 30 13 116 68 85 50 26 44 117 27 47 25 108 58 5 32 4 91 79 62 29 110 102 96 73 57 107 87 16 86 10 98 84 9 103 92 74 94 14 78 104 40 23 109 99 120 75 34 89 83 21 112 97 100 20 12 7 90 70 39 19 > 22 1 -0.36 10 0.28 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.34 17 0.66 2 -0.68 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 30 0.4 31 0.5 4 -0.65 5 -0.57 6 0.06 8 0.42 9 0.09 > 7 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 9 11 12 13 14 15 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0367CFEB00000001 > 39.1783 > 40.66 > 100836 57 11095884869420873883 10354089 29 14692572121893069826 106641 1 18341046410851543616 11796584 16 16515687766546133459 12236239 1 17894348865269402004 12670543 26 10665220449824232040 12916748 109 17418098702380817048 13533116 47 17967527944373239602 13690532 89 18333170565721818180 13862211 1 18410293636005064695 1420 363 18412266133710330215 14251752 14 16950272997758286343 14251764 18 18411698799185903024 15048467 5 11959730468917885578 15242439 84 11386370348010477788 17834072 8 10953457427193010547 17834076 25 8862946069882899819 18222031 100 17240206521542278204 19489759 90 16805600352617816141 200 152 18341895191110654381 20281389 69 12031793543529515315 20621476 66 9871751299819274899 20735858 18 18343580750503938042 21150785 3 16950291715125866998 21267235 1 18410300194261811702 22079108 93 16558744628883691030 2215653 11 12324240555474075744 22224240 67 17203607103895829079 23402539 116 18187362125929516797 23536379 177 15647049365667012239 23559900 14 11819288787924477582 26918003 58 18260553351015880083 293599 30 10303814276404199997 29717793 49 12685088164561471834 4340502 62 15554451790525905006 465052 167 18260272966217265354 474229 33 18412826893420562055 5104073 3 18128256688113425026 59682541 35 18200872988634887754 633830 44 9727053323135246568 > 320.51 14.87 1.42 0.71 4.12 0.23 -0.01 -4.44 -4.05 0.15 0.03 -0.3 -0.01 0.17 > 653.708 > 184.8 > 2 5 10 $$$$