@MOLECULE DB03549 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.9086 0.9000 1.3923 S.3 1 noname -0.1551 2 C1 1.5958 -0.2862 0.0436 C.3 1 noname 0.0222 3 C2 0.4990 2.0738 1.2448 C.3 1 noname 0.0111 4 C3 0.0635 -0.0364 -0.0583 C.3 1 noname 0.0438 5 C4 2.5218 0.0372 -1.1552 C.3 1 noname -0.0397 6 C5 -0.3416 1.4300 0.1413 C.3 1 noname 0.0413 7 N1 -0.5860 -0.3560 -1.3369 N.3 1 noname -0.0687 8 C6 2.2583 -0.9588 -2.2863 C.3 1 noname -0.0517 9 N2 -0.1063 1.9277 -1.2230 N.3 1 noname -0.0689 10 C7 -0.7649 0.9129 -2.0562 C.2 1 noname -0.0375 11 C8 3.1730 -0.6394 -3.4705 C.3 1 noname -0.0450 12 O1 -1.3524 1.0908 -3.1451 O.2 1 noname -0.2929 13 C9 2.9095 -1.6354 -4.6016 C.3 1 noname 0.0215 14 C10 3.7823 -1.3306 -5.7316 C.2 1 noname 0.1288 15 O2 4.5825 -0.3728 -5.6627 O.2 1 noname -0.2761 16 N3 3.7256 -2.0777 -6.8426 N.3 1 noname -0.1364 17 C11 4.5267 -1.7980 -7.8797 C.2 1 noname 0.0108 18 C12 4.4679 -2.5729 -9.0321 C.2 1 noname -0.0093 19 C13 5.4164 -0.7328 -7.8031 C.2 1 noname -0.0093 20 C14 5.2988 -2.2827 -10.1079 C.2 1 noname 0.0338 21 C15 6.2474 -0.4426 -8.8789 C.2 1 noname 0.0338 22 C16 6.1886 -1.2176 -10.0314 C.2 1 noname 0.0324 23 N4 6.9687 -0.9451 -11.0414 N.2 1 noname -0.0166 24 O3 6.6205 -1.1836 -12.1273 O.2 1 noname -0.1449 25 O4 8.1031 -0.4221 -10.8414 O.3 1 noname -0.1449 26 H1 1.7752 -1.3609 0.0143 H 1 noname 0.0433 27 H2 -0.1234 2.0476 2.1392 H 1 noname 0.0397 28 H3 0.8305 3.0298 0.8394 H 1 noname 0.0397 29 H4 -0.3059 -0.7299 0.6971 H 1 noname 0.0498 30 H5 2.2274 1.0177 -1.5297 H 1 noname 0.0278 31 H6 3.5454 -0.1342 -0.8223 H 1 noname 0.0278 32 H7 -1.3604 1.6533 0.4579 H 1 noname 0.0495 33 H8 -0.8577 -1.2736 -1.6600 H 1 noname 0.1327 34 H9 2.5539 -1.9406 -1.9163 H 1 noname 0.0267 35 H10 1.2359 -0.7887 -2.6236 H 1 noname 0.0267 36 H11 0.3857 2.7601 -1.5152 H 1 noname 0.1327 37 H12 2.8774 0.3423 -3.8405 H 1 noname 0.0271 38 H13 4.1954 -0.8095 -3.1332 H 1 noname 0.0271 39 H14 3.2100 -2.6218 -4.2483 H 1 noname 0.0361 40 H15 1.8920 -1.4700 -4.9556 H 1 noname 0.0361 41 H16 3.0791 -2.8517 -6.8982 H 1 noname 0.1370 42 H17 3.7702 -3.4082 -9.0922 H 1 noname 0.0640 43 H18 5.4626 -0.1251 -6.8994 H 1 noname 0.0640 44 H19 5.2527 -2.8904 -11.0116 H 1 noname 0.0647 45 H20 6.9451 0.3927 -8.8189 H 1 noname 0.0647 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 11 37 1 40 11 38 1 41 13 39 1 42 13 40 1 43 16 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1