70480969 -OEChem-04242404443D 72 76 0 0 0 0 0 0 0999 V2000 2.6717 -2.9719 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -2.9725 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -5.5218 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -5.5229 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.3885 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.3888 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 1.8598 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 1.8596 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.6865 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -1.6867 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.4730 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -0.4732 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -4.2326 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -4.2328 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -2.9595 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -2.9598 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 0.7340 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 0.7339 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 0.8564 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 0.8562 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -5.4460 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -5.4463 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 0.5993 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 0.5991 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -6.6531 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -6.6532 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 1.6266 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1779 1.6263 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 2.9157 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9551 2.9155 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3120 3.4846 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3112 3.4849 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 3.5410 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3190 3.5401 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0322 4.6789 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0314 4.6792 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 4.7352 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0391 4.7344 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 5.3042 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3953 5.3040 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 1.7050 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 1.7049 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -1.2524 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.2526 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 1.4328 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 1.4527 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 1.4331 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.4520 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -0.0153 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 0.0290 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -0.0150 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 0.0284 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -7.5992 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -7.5995 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.4156 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 2.4150 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 1.0527 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 1.0192 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4755 1.0521 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 1.0193 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -4.6374 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 -4.6385 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 3.0081 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0324 3.0089 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0439 3.1088 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0461 3.1074 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 5.1221 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3084 5.1229 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 5.2225 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3221 5.2212 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9556 6.2342 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9558 6.2339 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 61 1 0 0 0 0 4 22 1 0 0 0 0 4 62 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 39 2 0 0 0 0 35 67 1 0 0 0 0 36 40 2 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > 70480969 > 1.2 > 1 12 16 9 17 18 5 13 4 20 14 15 21 10 6 11 7 2 19 23 8 22 3 > 60 1 -0.57 10 0.09 11 0.1 12 0.1 13 0.09 14 0.09 15 0.4 16 0.4 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.37 21 0.08 22 0.08 23 0.27 24 0.27 25 -0.15 26 -0.15 27 0.41 28 0.41 29 -0.14 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.87 53 0.15 54 0.15 55 0.36 56 0.36 6 -0.87 61 0.45 62 0.45 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.9 70 0.15 71 0.15 72 0.15 8 -0.9 9 0.09 > 12 > 17 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 13 14 21 22 25 26 rings 6 29 31 33 35 37 39 rings 6 30 32 34 36 38 40 rings 6 9 10 11 12 17 18 rings 6 9 10 13 14 15 16 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 95 > 0433744900000001 > 131.5526 > 86.318 > 10190206 1 18196078057492871295 11578821 258 18264489658257750332 12522641 68 18130508625587856950 12539765 74 18272090461352525670 13008946 113 18337106770157285865 13008946 119 18342178886205786065 13008946 267 18339642235582040565 13248334 5 18122626050508479451 14400156 413 18049713024161940165 15328684 2 17608623310778932016 15439362 3 18410575046067058270 23523787 8 15841547479204857804 23523788 1 12396567504350306944 3918712 181 18412544297294545520 4073 2 18336268926314549867 4403749 210 18337397140222282761 4516262 110 18338228268488327213 54728670 133 18046915054162159563 57816332 4 17905048053927080867 6698420 124 18411138039481303236 > 779.78 31.82 13.49 0.91 0.01 15.84 0 -101.76 0.01 0 0.01 0 -1.27 -0.18 > 1704.273 > 419.2 > 2 5 10 $$$$