@MOLECULE 118796435 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3705 3.6570 0.6176 O.3 1 noname -0.1343 2 O2 1.4448 4.6024 -0.5244 O.2 1 noname -0.2401 3 N1 1.5763 0.1570 -0.4275 N.3 1 noname 0.0300 4 N2 1.0693 1.1578 0.2222 N.2 1 noname -0.2333 5 N3 -2.6133 3.9738 2.1686 N.2 1 noname -0.2312 6 C1 1.6002 -1.1765 0.0301 C.3 1 noname -0.0178 7 C2 2.8852 -1.4203 0.8241 C.3 1 noname -0.0354 8 C3 2.9111 -2.8672 1.3207 C.3 1 noname -0.0520 9 C4 2.0753 0.5785 -1.6006 C.2 1 noname -0.0390 10 C5 1.9056 1.9673 -1.6862 C.2 1 noname 0.0265 11 C6 4.1960 -3.1110 2.1147 C.3 1 noname -0.0561 12 C7 1.2299 2.2693 -0.5243 C.2 1 noname 0.0774 13 C8 2.6921 -0.1478 -2.6531 C.2 1 noname -0.0318 14 C9 2.3676 2.7615 -2.7714 C.2 1 noname -0.0212 15 C10 4.2220 -4.5579 2.6112 C.3 1 noname -0.0654 16 C11 3.1536 0.6169 -3.7693 C.2 1 noname -0.0487 17 C12 3.0066 2.0422 -3.8192 C.2 1 noname -0.0507 18 C13 0.8140 3.5833 -0.1695 C.2 1 noname 0.1430 19 C14 -0.7537 4.9631 0.9271 C.2 1 noname 0.0430 20 C15 -1.9140 5.0830 1.7270 C.2 1 noname 0.0361 21 C16 -2.3893 6.4034 2.0982 C.2 1 noname 0.0283 22 C17 -0.0881 6.1865 0.5121 C.2 1 noname -0.0104 23 C18 -1.7057 7.5668 1.6693 C.2 1 noname -0.0401 24 C19 -0.5440 7.4645 0.8690 C.2 1 noname -0.0457 25 C20 -3.5550 6.5273 2.9020 C.2 1 noname -0.0323 26 C21 -4.2308 5.3596 3.3255 C.2 1 noname -0.0248 27 C22 -3.7447 4.0807 2.9482 C.2 1 noname -0.0090 28 H1 0.7373 -1.3561 0.6713 H 1 noname 0.0490 29 H2 1.5663 -1.8540 -0.8230 H 1 noname 0.0490 30 H3 2.9191 -0.7427 1.6773 H 1 noname 0.0283 31 H4 3.7481 -1.2406 0.1829 H 1 noname 0.0283 32 H5 2.0482 -3.0469 1.9619 H 1 noname 0.0267 33 H6 2.8772 -3.5448 0.4675 H 1 noname 0.0267 34 H7 4.2300 -2.4334 2.9678 H 1 noname 0.0264 35 H8 5.0590 -2.9313 1.4735 H 1 noname 0.0264 36 H9 2.8003 -1.1613 -2.6148 H 1 noname 0.0643 37 H10 2.2493 3.7743 -2.7967 H 1 noname 0.0630 38 H11 5.1374 -4.7316 3.1769 H 1 noname 0.0230 39 H12 3.3590 -4.7376 3.2524 H 1 noname 0.0230 40 H13 4.1880 -5.2355 1.7580 H 1 noname 0.0230 41 H14 3.5991 0.1359 -4.5507 H 1 noname 0.0623 42 H15 3.3686 2.5524 -4.6249 H 1 noname 0.0622 43 H16 0.7494 6.1126 -0.0655 H 1 noname 0.0651 44 H17 -2.0541 8.4865 1.9398 H 1 noname 0.0629 45 H18 -0.0490 8.3005 0.5585 H 1 noname 0.0623 46 H19 -3.9004 7.4487 3.1705 H 1 noname 0.0630 47 H20 -5.0683 5.4365 3.9025 H 1 noname 0.0638 48 H21 -4.2334 3.2395 3.2546 H 1 noname 0.0839 @BOND 1 1 18 1 2 1 19 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 9 1 7 4 12 2 8 5 20 1 9 5 27 2 10 6 7 1 11 6 28 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 11 1 17 8 32 1 18 8 33 1 19 9 10 1 20 9 13 2 21 10 12 1 22 10 14 2 23 11 15 1 24 11 34 1 25 11 35 1 26 12 18 1 27 13 16 1 28 13 36 1 29 14 17 1 30 14 37 1 31 15 38 1 32 15 39 1 33 15 40 1 34 16 17 2 35 16 41 1 36 17 42 1 37 19 20 1 38 19 22 2 39 20 21 2 40 21 23 1 41 21 25 1 42 22 24 1 43 22 43 1 44 23 24 2 45 23 44 1 46 24 45 1 47 25 26 2 48 25 46 1 49 26 27 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1