68205110 -OEChem-03282408343D 50 54 0 0 0 0 0 0 0999 V2000 -0.7252 0.4660 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.6204 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -1.3356 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 1.1297 -0.5785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -1.5877 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -2.4233 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -0.1995 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -2.1254 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -1.9647 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -3.8047 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 1.8415 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -3.5113 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -0.0058 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -4.3489 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 2.2545 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.6981 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -1.7911 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 0.8336 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 2.7642 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 2.1277 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -1.2580 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -1.3510 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -1.0844 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 2.1122 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 0.3932 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 3.1474 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 2.5108 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9974 3.0208 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 2.9001 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 2.3672 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 0.1685 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -4.4761 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 2.4856 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 2.0160 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -3.9623 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -5.4262 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -1.8264 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -1.9937 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 2.8651 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 1.7319 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -1.0496 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -1.2140 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 -0.7402 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 2.5177 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -0.5888 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 3.5432 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 2.4109 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 3.3181 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 3.8990 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1194 2.9410 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 13 2 0 0 0 0 4 25 1 0 0 0 0 4 30 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 68205110 > 0.8 > 1 15 6 13 2 17 16 3 10 5 8 18 14 12 11 7 4 9 > 44 1 -0.87 10 -0.15 11 0.51 12 -0.15 13 0.62 14 -0.15 15 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.16 31 0.4 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.41 8 0.31 > 5 > 9 1 1 donor 1 4 acceptor 3 1 2 7 cation 3 2 3 13 cation 6 15 19 20 26 27 28 rings 6 2 3 5 7 8 13 rings 6 4 18 24 25 29 30 rings 6 5 6 8 10 12 14 rings 6 9 16 17 21 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0410BA3600000001 > 115.6083 > 45.849 > 10411042 1 17474390652396950386 10670039 82 18338799017721886812 10871710 139 18341047501836656975 1100329 8 18050566244604293458 11135609 187 18338504245885975117 11513181 2 18273216382697970286 12390115 104 18341625818898466944 12422481 6 17458625571367377420 12633046 712 15769780152026058214 12788726 201 18196638799510841770 13140716 1 18264770965223093346 13583140 156 17537736391201716267 13911987 19 18191570051123430087 14394314 77 18341901758575521713 14790565 3 18410579513185999672 15082195 135 18196634238419233919 15324884 4 17317621881324587213 15439362 3 17976532811123641548 15575132 122 18409166653291631789 17980427 23 17458918114280040268 21033648 29 18342167921418607992 21236236 1 18411982489664650996 21279426 13 18270410395523405398 23559900 14 18124026832606248938 283562 15 18339636862640964407 350125 39 18338802324488417968 469060 322 18262535791902908025 508706 21 18339640169713197488 5104073 3 18333729096501948224 5171179 24 17772457135216882489 6036956 94 17974291228757611341 7288768 16 18040156210499496083 9981440 41 18335139812459068779 > 597.46 12.03 5.47 1.03 11.69 2.06 0.05 -12.71 0.54 -1.37 -0.07 -1.12 -0.23 0.2 > 1345.053 > 307.5 > 2 5 10 $$$$