4412828 -OEChem-04192420103D 61 63 0 0 0 0 0 0 0999 V2000 4.3667 1.8914 0.9272 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -5.7327 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 2.7128 1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.5581 1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 0.9109 1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 1.3687 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -3.1836 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 2.6453 -0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -0.8438 0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3033 1.1392 -1.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -4.0975 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -3.8290 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.9795 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 -5.0564 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -4.8027 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -0.8282 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 0.4014 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -1.9403 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 0.3623 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -0.7499 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 3.3331 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 1.9105 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 4.7760 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 2.8965 -2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 0.2151 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -0.2039 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 0.9572 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -0.2265 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 2.1881 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -0.1793 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 2.2352 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 1.0515 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2302 1.1000 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -3.5448 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -4.6625 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -3.0834 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -4.3731 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -5.8116 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -4.5287 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 -5.3698 -2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -4.2737 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -2.8286 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 1.2826 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -0.7429 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 2.8316 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 3.2965 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 1.2260 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 1.3187 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -1.7415 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 5.2939 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 5.3039 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 4.8609 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 2.3654 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 3.6288 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 3.4475 -3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 -0.5745 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -1.0023 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -1.2034 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 3.1132 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 -1.1104 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6806 3.2023 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 9 49 1 0 0 0 0 10 33 3 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 M END > 4412828 > 1 > 1 21 44 5 60 64 58 39 63 19 47 25 54 50 41 45 48 13 51 32 17 33 27 35 16 26 67 40 20 4 42 61 53 43 18 55 46 15 62 59 12 23 36 65 52 38 28 24 37 49 29 56 34 11 10 7 30 6 66 22 3 57 8 31 9 14 2 > 39 1 1.45 10 -0.56 11 0.37 12 0.37 13 0.1 14 0.28 15 0.28 16 0.12 17 -0.01 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.36 22 0.36 25 0.57 26 0.34 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.07 33 0.48 4 -0.65 42 0.15 43 0.15 44 0.15 49 0.37 5 -0.36 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.84 8 -0.85 9 -0.55 > 11.2 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 13 16 17 18 19 20 rings 6 2 7 11 12 14 15 rings 6 27 28 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0043559C00000001 > 93.5579 > 55.854 > 10595046 47 18129657496873132521 10673678 19 18410013264729577373 11719270 70 18342728594416493466 11991303 11 18195818585337965238 12788726 201 17257936426029525258 1361 2 18410573976825475185 14068700 686 18408610253849100289 14117953 113 18408887322152604460 14675020 138 18130204017779704994 14790565 3 18339079418524432203 15082195 135 18411143515000122664 15183329 4 18334860537128670337 15198563 99 17258510357328586966 15400415 2 18411697656830428795 15484559 13 18343866615137562206 16993438 75 18192148407578761931 19319366 153 18201709644169874623 19427546 62 18410291445060053986 20157964 124 18410008810996009337 20721686 124 18188204308397136547 21049683 118 18196907042025935818 21360442 67 18410289216837599779 23522609 53 17773895138277108489 23559900 14 18198340659022367475 255183 451 17626952975817972254 3103668 31 17908708676123412575 3534868 343 18199754648419560193 4058900 60 18336840735429989059 4073 2 18408885127841054315 45270241 37 18338797802852635045 46194498 28 18261955133593570893 6058803 2 17627243260194106881 9658208 31 18199187480923785672 > 633.7 18.5 7.08 1.61 46.19 9.49 -0.67 -21.21 -6.73 -8.86 -2.74 -1.87 -0.56 -0.89 > 1313.272 > 360.8 > 2 5 10 $$$$