131750988 -OEChem-03242323073D 49 52 0 1 0 0 0 0 0999 V2000 4.0111 0.3602 -0.0870 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -2.6554 -1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -0.1418 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -1.9445 1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -0.0997 -1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 1.7398 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 -1.3974 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.1020 -1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.8787 -0.6897 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7514 0.5253 -0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2859 -0.5497 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.5304 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 0.3477 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 2.4013 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 2.7421 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 -1.9210 -0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7003 2.4824 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 1.2572 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 1.7804 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -0.6841 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -1.8226 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -0.7205 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.0811 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -0.8908 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 0.0081 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 -3.1654 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -0.6616 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -0.5821 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -0.6630 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -0.2078 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 1.7547 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 3.3881 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 3.4906 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 3.2449 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -2.4772 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 3.3546 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 2.6282 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 2.0624 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -0.6596 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -2.7258 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 -1.4378 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.8250 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -3.8084 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -3.7738 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -2.3641 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -2.4641 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 -1.6928 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -0.3258 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3359 -1.3681 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 46 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 22 2 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 131750988 > 0.8 > 1 74 76 129 112 104 65 89 108 116 93 52 102 127 44 19 120 60 9 122 27 110 54 94 118 97 42 84 75 87 81 55 33 17 58 78 117 100 29 121 119 125 77 68 80 67 62 34 107 40 22 32 39 36 101 45 99 66 90 14 85 95 53 113 123 64 26 126 31 96 130 115 21 3 38 47 88 6 59 37 86 11 41 91 18 128 79 71 114 109 83 30 24 70 111 61 98 50 69 56 2 10 8 92 15 72 46 16 57 82 20 63 23 12 35 106 13 28 51 4 49 124 105 103 25 43 48 5 73 7 > 34 1 1.38 10 0.55 12 -0.14 13 -0.14 14 0.27 15 0.41 16 0.42 17 0.14 18 -0.14 19 -0.29 2 -0.56 20 -0.15 21 -0.29 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.17 28 0.66 3 -0.27 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 46 0.45 49 0.5 5 -0.65 6 -0.65 7 -0.65 8 -0.57 9 -0.81 > 6 > 12 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 7 8 28 anion 5 9 10 12 15 19 rings 6 10 11 12 16 20 21 rings 6 13 18 22 23 24 25 rings 6 9 10 13 14 17 18 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 07DA5C4C00000001 > 72.5597 > 61.299 > 10670039 82 17821446846807789732 11227688 84 18041554862236555747 11545043 162 17775560949198813042 11552529 35 18131629002335164977 12166972 35 16443073832746692942 12553582 1 18114172090770725083 13009979 54 18056201512843911971 13224815 77 17894625941962432929 13583140 156 16200147694623843993 13782708 43 18272652376941897570 13911987 19 17095519638548675067 14856354 85 17704359878681762260 15131766 46 15071198902620848525 15183329 4 17676206850010801594 17093844 174 18130783426311742912 17349148 13 17095245813198446768 17844677 252 18273500087237168304 18393751 57 16476811466055342008 18927931 339 18113342993945869378 21033648 144 14707794912314907758 21236236 1 18260833687203804232 21267235 1 18114190769651982771 21709351 56 17967532355109239580 23081809 10 18113901546865376114 23402539 116 18113339695896146348 23522609 53 18119280353306815940 23559900 14 18187644747794831696 25147074 1 17969768709856544779 34934 24 17895191031495525705 397830 11 17346021382017255978 484985 159 18131340934889935639 531348 171 18338231549209961314 6009941 240 16845299297838245058 6081469 158 17346308363342630095 70251023 43 18197205065754015459 > 534.01 13.82 2.91 1.74 30.35 0.24 0.35 5.37 1.28 -4.51 1.29 -1.63 0.72 -1.57 > 1150.001 > 295.2 > 2 5 10 $$$$