18109172 -OEChem-04232415543D 46 48 0 0 0 0 0 0 0999 V2000 4.9128 1.3963 -0.9099 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.7485 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 0.8260 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 1.6777 1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9133 -1.1771 -2.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -1.1432 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 0.3483 0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 0.7235 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 0.6750 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 1.3526 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 2.2733 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 0.3963 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.2816 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 2.2378 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 0.3609 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 -0.9684 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 1.2452 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -1.8405 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.3544 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -3.1177 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 -2.6316 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -0.2782 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -3.5133 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 -0.2991 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -0.7177 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 0.1894 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6022 -0.6888 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 0.2183 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9738 -0.2207 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 3.0223 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -0.3288 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 0.7926 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 2.9656 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -0.4151 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -1.5693 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.6742 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 0.4291 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -3.8067 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -2.9396 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -4.5082 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 1.4166 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 0.5103 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3724 -1.0279 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 0.5760 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0218 -0.1996 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 -1.4358 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 4 17 2 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 40 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 18109172 > 1 > 1 20 32 38 24 30 39 16 41 22 2 42 40 7 43 31 35 23 37 28 15 8 25 9 29 5 26 18 36 34 3 11 6 14 17 33 21 10 13 4 19 27 12 > 46 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.2 17 0.54 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.15 31 0.15 32 0.42 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.53 6 -0.57 7 -0.76 8 -0.43 9 -0.43 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 10 11 12 13 14 15 rings 6 16 18 19 20 21 23 rings 6 22 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 011452F400000001 > 78.0626 > 57.371 > 10299344 5 18201443601374454109 10319926 262 16200431377904789299 10622 236 18120085092253342818 11719270 70 17489591147479115527 11828532 37 14273749459939747828 12047536 79 16056872503319489785 13533116 47 18411138030648600336 1361 2 18411136909768449762 1361 4 18335984255075660027 13782708 43 18261107448830701407 13835254 42 18261110742792212340 14118638 360 18260832583376694788 14347332 77 18410571743595884201 15001296 14 18409443708736978010 15119646 104 18342176648485671539 15183329 4 17989210361054453797 15250474 111 18200867474044897511 15352257 5 17967820479001682603 15467298 65 18129085892155324951 15483637 11 18045788050359109498 1577012 14 18130790079664262655 15799311 1 18410303527156576307 17134984 74 18187085083127362778 17492 89 18123751951037327062 20157964 124 18040719194933890316 22061861 79 17749107781718879303 2303208 19 17168147841025356275 23081809 10 18272373088013681421 23522609 53 18056507082382081457 3004659 81 17846223288630025573 34797466 226 16443350905181692213 3534868 343 18262252070495745988 3680242 22 18202005408523826175 397830 11 12822999976647345589 4073 2 18196653127648211881 4093350 32 17241053209757035204 4098825 35 18113896014700046925 46194498 28 17240201036726610252 513202 73 18334856066288689845 59682541 52 17749104469882414686 > 556.37 21.89 2.99 1.65 37.72 1.49 -0.07 7.78 -1.48 -7.42 0.53 0.28 0.26 -2.59 > 1194.598 > 305.5 > 2 5 10 $$$$