@MOLECULE DB07385 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4019 -0.9665 1.9843 O.2 1 noname -0.2885 2 C1 -0.7512 -1.0021 0.9176 C.2 1 noname 0.0863 3 C2 -0.5407 -2.2057 0.1238 C.2 1 noname -0.0078 4 C3 -0.0910 0.1826 0.2951 C.2 1 noname 0.0425 5 N1 -1.0920 -3.3649 0.5791 N.3 1 noname -0.1178 6 C4 0.1589 -2.2583 -1.0278 C.2 1 noname 0.0650 7 C5 0.6537 0.1240 -0.8805 C.2 1 noname -0.0167 8 C6 -0.0364 1.4946 0.7438 C.2 1 noname 0.0184 9 C7 -0.1392 -4.0474 1.4530 C.3 1 noname 0.0249 10 C8 -0.3717 -4.5033 0.0111 C.3 1 noname 0.0193 11 C9 0.8430 -1.1271 -1.6505 C.2 1 noname 0.0847 12 N2 1.1860 1.3268 -1.1314 N.3 1 noname 0.0138 13 C10 0.7868 2.1723 -0.1621 C.2 1 noname -0.0416 14 C11 -0.7005 2.0524 1.9183 C.3 1 noname 0.0709 15 C12 1.1554 -3.2355 1.5287 C.3 1 noname -0.0479 16 O2 1.5079 -1.2058 -2.7061 O.2 1 noname -0.2906 17 C13 2.0197 1.6517 -2.2211 C.3 1 noname -0.0505 18 C14 1.1389 3.5142 -0.0750 C.2 1 noname -0.0333 19 O3 -2.1055 1.8930 1.7880 O.3 1 noname -0.3914 20 C15 1.9665 4.0795 -1.0382 C.2 1 noname -0.0419 21 C16 0.6635 4.2907 0.9753 C.2 1 noname -0.0419 22 C17 2.3186 5.4213 -0.9511 C.2 1 noname -0.0552 23 C18 1.0156 5.6325 1.0624 C.2 1 noname -0.0552 24 C19 1.8432 6.1978 0.0992 C.2 1 noname -0.0588 25 H1 0.1719 -3.2534 -1.4725 H 1 noname 0.0682 26 H2 -0.1873 -4.5055 2.4409 H 1 noname 0.0481 27 H3 -0.9545 -5.4158 -0.1147 H 1 noname 0.0451 28 H4 0.4147 -4.2562 -0.7021 H 1 noname 0.0451 29 H5 -0.4024 1.4487 2.7755 H 1 noname 0.0615 30 H6 -0.5130 3.1262 1.9163 H 1 noname 0.0615 31 H7 1.4198 -3.0697 2.5731 H 1 noname 0.0247 32 H8 1.9573 -3.7832 1.0335 H 1 noname 0.0247 33 H9 1.0116 -2.2752 1.0335 H 1 noname 0.0247 34 H10 2.3784 0.7354 -2.6900 H 1 noname 0.0436 35 H11 1.4558 2.2354 -2.9487 H 1 noname 0.0436 36 H12 2.8695 2.2354 -1.8671 H 1 noname 0.0436 37 H13 -2.5047 1.8477 2.6599 H 1 noname 0.2105 38 H14 2.3393 3.4705 -1.8618 H 1 noname 0.0629 39 H15 0.0145 3.8474 1.7305 H 1 noname 0.0629 40 H16 2.9676 5.8646 -1.7063 H 1 noname 0.0622 41 H17 0.6428 6.2415 1.8860 H 1 noname 0.0622 42 H18 2.1193 7.2501 0.1675 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 11 1 13 8 13 2 14 8 14 1 15 9 15 1 16 9 10 1 17 11 16 2 18 12 17 1 19 12 13 1 20 13 18 1 21 14 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 6 25 1 29 9 26 1 30 10 27 1 31 10 28 1 32 14 29 1 33 14 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 17 35 1 39 17 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1