@MOLECULE DB07212 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.9476 -0.0871 -0.4513 O.2 1 noname -0.2772 2 C1 3.3730 -1.1571 -0.1557 C.2 1 noname 0.0857 3 N1 2.0696 -1.1539 0.1557 N.3 1 noname -0.1360 4 C2 4.0860 -2.3503 -0.1499 C.2 1 noname -0.0114 5 C3 1.3823 -0.0036 0.1501 C.2 1 noname -0.0079 6 C4 5.4379 -2.3536 -0.4728 C.2 1 noname 0.0154 7 C5 3.4470 -3.5401 0.1789 C.2 1 noname -0.0270 8 C6 0.0251 -0.0064 -0.1501 C.2 1 noname -0.0138 9 C7 2.0265 1.1924 0.4444 C.2 1 noname -0.0316 10 C8 6.1509 -3.5468 -0.4670 C.2 1 noname 0.0035 11 C9 6.1091 -1.1038 -0.8181 C.3 1 noname 0.0191 12 C10 4.1600 -4.7333 0.1847 C.2 1 noname -0.0484 13 C11 -0.6879 1.1868 -0.1559 C.2 1 noname -0.0327 14 C12 -0.6191 -1.2024 -0.4444 C.2 1 noname -0.0156 15 C13 1.3135 2.3856 0.4386 C.2 1 noname -0.0492 16 O2 7.4640 -3.5500 -0.7806 O.3 1 noname -0.2854 17 C14 5.5120 -4.7367 -0.1382 C.2 1 noname -0.0134 18 C15 -2.0451 1.1839 -0.4560 C.2 1 noname -0.0373 19 C16 -0.0437 2.3828 0.1384 C.2 1 noname -0.0473 20 C17 -1.9763 -1.2053 -0.7445 C.2 1 noname -0.0192 21 C18 -2.6893 -0.0121 -0.7503 C.2 1 noname -0.0316 22 C19 -2.6066 -2.3755 -1.0325 C.2 1 noname -0.0759 23 N2 -3.8516 -2.3781 -1.3078 N.2 1 noname -0.2745 24 N3 -1.9347 -3.5000 -1.0270 N.3 1 noname -0.1373 25 H1 1.6054 -2.0184 0.3945 H 1 noname 0.1374 26 H2 2.3868 -3.5375 0.4321 H 1 noname 0.0630 27 H3 3.0908 1.1946 0.6797 H 1 noname 0.0639 28 H4 6.3911 -0.5787 0.0945 H 1 noname 0.0281 29 H5 7.0027 -1.3209 -1.4033 H 1 noname 0.0281 30 H6 5.4345 -0.4788 -1.4033 H 1 noname 0.0281 31 H7 3.6589 -5.6664 0.4425 H 1 noname 0.0623 32 H8 -0.0600 -2.1381 -0.4398 H 1 noname 0.0637 33 H9 1.8187 3.3235 0.6694 H 1 noname 0.0623 34 H10 7.9855 -3.5513 0.0253 H 1 noname 0.2182 35 H11 6.0711 -5.6723 -0.1337 H 1 noname 0.0650 36 H12 -2.6042 2.1196 -0.4606 H 1 noname 0.0629 37 H13 -0.6028 3.3185 0.1339 H 1 noname 0.0629 38 H14 -3.7536 -0.0143 -0.9857 H 1 noname 0.0630 39 H15 -4.3859 -2.3792 -0.4507 H 1 noname 0.1888 40 H16 -2.4265 -4.3822 -1.0249 H 1 noname 0.1257 41 H17 -0.9248 -3.4848 -1.0249 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 2 14 9 15 1 15 10 16 1 16 10 17 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 15 19 2 22 18 21 1 23 20 22 1 24 20 21 2 25 22 23 2 26 22 24 1 27 3 25 1 28 7 26 1 29 9 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 21 38 1 41 23 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1