9960789 -OEChem-04252411473D 79 83 0 0 0 0 0 0 0999 V2000 -6.2597 -4.3983 -0.3126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 1.9695 0.8719 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -1.9239 2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -1.4169 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -2.5054 -2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 2.9114 -0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -4.1979 -0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -2.4820 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 -0.5138 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.7263 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -0.6224 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 2.9775 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 3.9583 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 1.9070 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 4.5785 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1008 2.5305 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5073 3.5115 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 2.3307 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 1.7170 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.0604 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -0.2326 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 0.5732 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -1.2415 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 0.1892 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -2.0572 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 0.1016 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -1.3993 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 1.4186 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.2567 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 1.4588 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2409 -0.3043 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -2.0378 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -2.3728 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -3.0308 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 2.3792 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2388 0.6660 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 1.9876 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -3.1886 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6444 -1.7043 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -2.8849 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -2.7012 2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 -1.7268 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5254 4.2464 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 3.5559 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3288 4.7580 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 3.4391 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 1.2658 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 1.2546 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7317 5.2232 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3731 5.2186 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0729 3.0515 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8558 1.7408 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6757 2.9640 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4569 3.9892 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 1.5790 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 3.0906 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 2.4900 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 0.9690 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 1.6564 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -0.7691 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 2.3311 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -2.3311 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -2.2175 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 3.3899 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -3.6619 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 0.3967 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -1.9606 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -2.4232 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7344 -1.8173 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.3878 3.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -2.5518 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -3.7622 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -1.9917 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 -0.6602 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 -1.9321 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 4.3054 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9073 4.6832 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 4.8453 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -4.7777 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 3 41 1 0 0 0 0 4 29 2 0 0 0 0 5 33 1 0 0 0 0 5 42 1 0 0 0 0 6 37 1 0 0 0 0 6 43 1 0 0 0 0 7 40 1 0 0 0 0 7 79 1 0 0 0 0 8 40 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 29 1 0 0 0 0 10 59 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 34 2 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 34 38 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > 9960789 > 1.2 > 1 15 11 19 27 12 3 5 9 20 24 7 14 4 17 16 21 8 23 18 13 25 2 6 26 10 22 > 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 -0.24 25 0.08 26 -0.15 27 -0.15 29 0.71 3 -0.36 30 -0.15 31 -0.14 32 0.32 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 0.14 4 -0.57 40 0.66 41 0.28 42 0.28 43 0.28 5 -0.36 59 0.37 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 79 0.5 8 -0.57 9 -0.57 > 13.2 > 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 40 anion 5 11 24 26 28 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 25 27 33 34 38 rings 6 26 28 31 35 36 37 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0097FD5500000001 > 120.0788 > 71.199 > 10050765 1 18411420579399302918 10190206 1 18337377306923100869 10677351 14 18411429414679280852 12373685 5 18410002213778705562 13150687 139 18196089942341917045 14118638 360 18342458175139256910 14340393 91 18058433452944806197 14856354 85 15266513970277375895 15064986 266 18333456451624732107 15347591 1 18411139117333867934 1577012 14 18408042931782683728 19301676 85 18197783198200368323 19315958 150 18338241461746586681 24771293 8 17968660527666283476 4073 2 18334018306720202314 4403749 210 18271242824256327938 44880568 143 18409452496666703742 4567818 161 18187083996622710541 4625314 4 18412265004882874716 4874694 18 18342171116836572930 57527295 17 18339910594171734691 6086070 43 17561075925586049272 99344 41 18411135814598508126 > 840.48 29.43 6.15 1.56 29.43 0.82 -0.02 22.04 -5.79 -9.03 -1.03 -2.66 -1.57 -0.75 > 1791.02 > 474.7 > 2 5 10 $$$$