58816470 -OEChem-05032419543D 52 54 0 0 0 0 0 0 0999 V2000 -5.7874 -0.2217 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 2.3705 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.0278 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -1.5527 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 0.3992 -0.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 1.6162 -1.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -1.9122 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.4085 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.4997 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -0.7824 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -2.7733 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -3.7659 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.8837 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -4.1308 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -4.6271 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -1.0268 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -0.1034 1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.5182 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.0296 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.7687 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 1.3303 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 1.5745 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 2.3703 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 2.5296 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 3.7330 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 3.8923 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 4.4940 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 -1.5787 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 3.6682 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -0.5899 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -2.4011 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -4.2308 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -4.8012 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -5.6841 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 -2.0535 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 0.5963 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.9817 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.3555 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.7489 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 2.5561 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 2.0715 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 4.2146 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 4.4844 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 5.5550 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 2.0624 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 0.6275 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2057 -1.5937 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -1.9685 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -2.2109 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 4.3733 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 3.7361 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 3.9755 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 58816470 > 0.8 > 3 106 145 142 120 66 112 82 19 38 140 100 37 132 116 126 48 50 67 71 96 65 134 30 78 85 143 31 86 114 99 130 24 60 125 118 62 91 25 49 21 123 79 128 68 87 83 88 15 69 52 59 2 72 16 127 74 122 138 41 111 23 131 117 115 61 77 32 90 42 107 55 94 76 63 6 9 141 17 46 89 103 144 58 75 97 56 129 146 40 53 113 34 147 73 110 80 27 104 36 28 95 4 81 47 8 35 51 14 29 102 44 101 136 109 137 119 98 70 26 33 45 39 18 133 57 108 20 121 92 64 124 93 12 139 43 105 10 84 22 11 1 54 5 13 135 7 > 43 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.06 18 -0.15 19 0.08 2 -0.36 20 0.18 21 0.08 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.63 6 -0.9 7 0.09 8 0.12 9 0.3 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 10 16 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 7 8 11 12 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 038177D600000003 > 130.5957 > 50.751 > 10006869 2 17758948608214585226 10050765 1 18410576146754624333 10411042 1 18122627141630723638 10483366 6 18338814338471592934 10871710 139 17836644497968814999 10937287 8 18122342647275205326 1100329 8 17690565186809638861 11014199 57 17980205188470447082 11578080 2 14999712969110150086 12107183 9 17981334387345411241 12788726 201 16530330255167312324 12925494 130 18267581300571454449 12978246 48 18411131463654628609 13140716 1 18192426592008538971 138480 1 18267020557687046518 140371 6 17692255136212438759 14114211 68 18045245927022950420 144659 178 17618509779173685636 14790565 3 18050572047094047505 14955137 171 18409163278196728978 15081414 286 18268145366857169506 15082195 135 18268123424280692045 151778 21 18411135869958452873 15320467 1 18410855499005056685 15400415 2 18194963174193551033 16087824 20 17474389076011856653 17844677 252 18339367336569395331 18785283 64 18409445873653553450 20465049 17 18339938111725928636 21033648 29 17628044851267988323 21033650 10 16960993511356013708 21065198 57 18266177228327529043 21133410 127 18113896091445885765 21860390 5 18128813040997125366 23559900 14 18193270794048536971 23845131 108 18118964930212200667 24771293 8 18200572767260566778 4015057 19 18194107539920009285 5265222 85 18047488982742689780 5776283 40 18193576668993225044 6371009 1 18051667104962069854 6443956 14 18193275183230514646 7808743 9 17762335112812702744 9777508 108 17548131586088958872 9981440 41 18193268830762952802 > 564.26 11.34 6.97 0.89 15.46 0.21 -0.22 4.35 -0.8 -7.66 0.43 -0.48 0.09 0.25 > 1219.329 > 309.5 > 2 5 10 $$$$