9372277 -OEChem-04192420233D 55 57 0 1 0 0 0 0 0999 V2000 5.6522 -0.6221 2.6559 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 2.5458 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -4.1714 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 1.2258 -1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 1.9585 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 -1.8762 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.2316 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.5827 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 0.4374 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5238 0.6283 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.6242 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -0.7064 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 1.7410 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 -1.7434 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 1.0218 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 3.2578 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 0.9070 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 3.0978 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 2.1084 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -3.1288 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -3.1797 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 1.2634 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -0.3022 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -0.9061 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.5427 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 -1.7722 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -1.4086 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -2.0233 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 0.1068 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0607 1.0633 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 1.3295 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -0.7753 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -0.2966 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -1.0738 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.5641 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 -2.7042 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 -1.4418 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 1.4010 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 0.0185 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 3.8625 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 3.7828 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 0.2408 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 0.4118 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 2.6843 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 4.0912 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 1.6744 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 3.0921 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -2.8528 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -4.2094 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.5576 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 0.7266 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.1149 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 -2.2593 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.6056 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 -2.6975 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 9372277 > 1 > 1 123 94 90 129 132 74 141 139 60 126 143 27 21 104 84 18 34 110 71 22 54 53 107 62 8 108 101 113 52 40 31 96 45 78 56 35 87 93 105 106 6 122 142 57 117 66 43 48 82 33 92 81 41 24 72 68 58 79 89 16 136 127 86 103 109 11 32 118 2 135 137 97 125 14 13 69 5 36 85 130 112 119 121 9 64 124 37 23 83 28 39 138 30 114 116 77 29 115 76 95 63 55 3 73 20 88 61 12 19 134 91 98 128 70 17 15 49 102 26 100 65 44 25 80 140 120 75 46 47 42 131 7 10 111 51 133 50 38 59 4 67 99 > 31 1 -0.18 11 0.3 13 0.57 14 0.3 15 0.3 16 0.3 17 0.27 18 0.27 19 0.33 2 -0.57 20 0.57 21 0.06 22 0.57 23 0.12 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 5 -0.66 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.66 7 -0.81 8 -0.55 9 0.06 > 9.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 donor 6 23 24 25 26 27 28 rings 6 5 7 15 16 17 18 rings 6 6 9 10 11 12 14 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 008F027500000001 > 70.1281 > 40.597 > 10369192 42 12829494714671185625 10391435 84 18337663209304426048 10571361 74 18189890920990753042 11135609 99 18411416216366184102 11796584 16 18337106770479500072 12422481 6 17489592281176518878 12596602 18 14117800215202279797 12643181 29 18335979787734093894 12760667 363 18341894086961330445 1361 4 18411421713718503590 13782708 43 17989202655118214196 14211702 104 18412544336090649416 14251751 18 18411138056508191746 14420673 8 18409733976102216935 14461889 52 18271236210539708952 14866123 147 18341058450151594865 15001296 14 18187639271173063282 15183329 4 18040716948465534330 15230672 131 18187356602891815187 15250474 111 18260265226960426866 15274700 259 17388228210582652751 15322534 239 18040435511917163979 15510800 12 18202010927504087135 15575132 122 9079115574588509669 15684393 108 17168719646669124435 15728490 51 18336261328227317608 17138139 8 18040150730384808450 17492 89 18122063371654234971 17627616 140 18042962073847859771 17857418 61 18187361021769513192 18393751 57 10447939386540812517 19301676 85 18050561044133043671 20028762 73 18342174441141818934 21307412 95 18409441506298911885 21315763 87 17131829889021748334 21585480 29 17558245873420269566 21623969 137 17346317064545100702 21682296 61 18060143115367195853 229767 8 18046355403271109675 23428019 142 17458348571356699642 23522609 53 18121534326136894556 23559900 14 18266733761679041993 23569914 152 12759916471945430496 25025965 108 17415257465276935326 25122255 55 18412548720962121206 3004659 81 18187366536787050732 3089732 80 18413394237114971206 312425 54 17845941710441945728 316301 35 18339641260344636352 32027 91 18341326812223891809 3383291 50 18412822504307292571 373842 8 18266736875198483478 397830 11 18272356595503023160 437795 70 18408613556510691730 437795 96 18201726128054540614 4435113 14 17773333244273439382 5085150 59 18340760460556268887 5104073 3 18131636698484816345 5718773 13 18271519914382926047 58902169 19 17313394379268806478 59682541 52 15502373388438944576 59755656 215 18410009897274939390 7970288 3 18409446943332089890 86090 222 17274280357054986030 8863177 126 18341332275279542632 > 540.56 19.39 4.18 1.41 14.83 1.23 -0.31 15.28 1.09 -5.31 -0.67 2.77 0.29 0.68 > 1117.38 > 308.1 > 2 5 10 $$$$