19187808 -OEChem-04262400303D 46 48 0 0 0 0 0 0 0999 V2000 -0.2646 -2.8604 0.4902 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -3.1224 -1.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 1.5863 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.6127 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 -0.2894 -0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 1.0636 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -0.8995 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -0.9646 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -1.2019 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -0.4389 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -0.7329 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -1.2171 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -2.5342 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 -0.7144 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -0.2947 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 0.1803 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 -0.2578 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.1620 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 0.9800 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6075 0.6675 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.6215 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.9967 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 3.4753 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 0.3032 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 0.6323 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 1.7486 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 1.4967 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6470 0.2444 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -3.3406 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -1.0504 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -0.3006 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 -0.2459 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0027 0.5032 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 0.0920 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1347 0.4687 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1671 0.1621 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 1.7452 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 3.5124 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 3.2018 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -1.5014 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 4.5513 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 3.2587 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 2.9534 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 2.6354 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4418 2.1466 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -0.3757 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 19187808 > 1 > 1 34 15 29 13 24 30 20 26 18 35 14 3 22 8 9 36 19 10 17 25 5 12 27 7 33 11 31 21 23 4 32 28 2 6 16 > 37 1 -0.08 10 -0.09 11 0.05 12 0.1 13 -0.11 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.81 2 -0.38 20 0.14 21 0.5 22 0.28 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 12 13 rings 5 5 25 26 27 28 rings 6 11 14 15 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0124C86000000001 > 72.5292 > 45.708 > 10 15 18040718081999271130 10050765 1 18194118508353743055 10411042 1 17903641027305436003 10906281 52 18337687393964608806 11315181 36 17489309728405395107 12166972 35 12685092601173304198 12390115 104 18269001903099405648 12741549 16 17167867483342036589 12838862 33 18335967740366834757 13140716 1 18117567446795857955 13402501 40 18412825806962335880 13911987 19 18188471541889411039 14117953 113 18408326596865473540 14394314 77 18340210700811806785 15183329 4 17275389806777810290 15276724 80 18341046307788126853 15361156 5 18265897045977563212 15961568 22 18408886226234421516 18608769 82 18411135869958264297 20721686 56 18335424547880277227 21150785 3 16200434680233622695 21236236 1 18409729521941712045 23198884 109 16988848288744019995 23559900 14 18270111460834996328 24771293 8 18412549808237894945 2747138 104 18261409857156194675 283562 15 18336544920306491729 2838139 119 18412537726557948198 335352 9 18337109063479995724 350125 39 18409729568917340024 4325135 7 18202001023114095820 46194498 28 17916593016286954182 5104073 3 18116717313685203128 59755656 215 18411139126187228422 7226269 152 18186518830132678467 > 550.49 19.45 3.17 0.98 19.67 0.26 0.02 9.2 0.83 -0.24 -0.6 -0.77 -0.18 1.38 > 1162.415 > 311.7 > 2 5 10 $$$$