@MOLECULE 115905 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.9333 6.2613 -2.6757 O.2 1 noname -0.2792 2 C1 1.0122 6.0148 -1.8674 C.2 1 noname 0.0632 3 N1 1.0226 6.6654 -0.5177 N.3 1 noname 0.0274 4 C2 -0.0626 5.0922 -2.2562 C.2 1 noname 0.0263 5 O2 2.2422 7.2697 -0.3458 O.3 1 noname -0.2978 6 C3 0.8413 5.8187 0.6846 C.3 1 noname 0.0612 7 C4 -0.7971 5.4337 -3.4283 C.2 1 noname 0.0505 8 C5 -0.2797 3.8982 -1.5024 C.2 1 noname 0.0026 9 C6 3.1087 6.3740 0.3726 C.3 1 noname 0.0965 10 C7 2.1937 5.6910 1.3760 C.3 1 noname 0.0950 11 O3 -0.5346 6.5673 -4.1129 O.3 1 noname -0.2678 12 C8 -1.8136 4.5400 -3.8495 C.2 1 noname 0.0115 13 C9 -1.3127 3.0290 -1.9329 C.2 1 noname -0.0287 14 O4 2.1923 6.3917 2.6109 O.3 1 noname -0.3891 15 C10 -1.3336 7.6244 -3.6023 C.3 1 noname 0.0423 16 C11 -2.0941 3.3387 -3.1199 C.2 1 noname -0.0016 17 C12 -3.1427 2.4415 -3.5768 C.2 1 noname 0.0476 18 N2 -3.3708 1.3686 -2.7466 N.2 1 noname -0.2223 19 C13 -3.9330 2.5534 -4.7847 C.2 1 noname 0.0406 20 C14 -4.2862 0.3882 -2.9799 C.2 1 noname 0.0454 21 C15 -3.9140 3.4727 -5.7440 C.1 1 noname -0.0101 22 C16 -4.8714 1.5304 -5.0030 C.2 1 noname 0.0370 23 N3 -5.0195 0.5036 -4.1223 N.2 1 noname -0.2309 24 C17 -3.9364 4.2807 -6.6406 C.1 1 noname -0.0269 25 C18 -5.7055 1.5701 -6.2006 C.3 1 noname 0.0467 26 C19 -3.9528 5.1819 -7.6175 C.2 1 noname -0.0258 27 C20 -5.4566 0.3135 -7.0373 C.3 1 noname -0.0597 28 C21 -3.8896 6.5753 -7.3050 C.2 1 noname 0.0129 29 C22 -4.0240 4.7865 -8.9948 C.2 1 noname -0.0243 30 N4 -3.9019 7.4688 -8.3581 N.2 1 noname -0.2633 31 C23 -4.0354 5.7272 -10.0660 C.2 1 noname -0.0315 32 C24 -3.9709 7.0972 -9.6870 C.2 1 noname 0.0173 33 N5 -3.9771 8.0436 -10.6357 N.3 1 noname -0.1209 34 H1 0.1792 6.3665 1.3551 H 1 noname 0.0489 35 H2 0.5586 4.8279 0.3289 H 1 noname 0.0489 36 H3 0.3235 3.6580 -0.6269 H 1 noname 0.0631 37 H4 3.4613 5.6299 -0.3417 H 1 noname 0.0616 38 H5 3.8250 6.9903 0.9158 H 1 noname 0.0616 39 H6 2.4854 4.6863 1.6819 H 1 noname 0.0640 40 H7 -2.3865 4.7794 -4.7454 H 1 noname 0.0657 41 H8 -1.5054 2.1260 -1.3535 H 1 noname 0.0629 42 H9 2.1914 5.7625 3.3359 H 1 noname 0.2106 43 H10 -1.3152 7.6001 -2.5127 H 1 noname 0.0535 44 H11 -0.9394 8.5789 -3.9511 H 1 noname 0.0535 45 H12 -2.3594 7.5056 -3.9511 H 1 noname 0.0535 46 H13 -4.4246 -0.4440 -2.2896 H 1 noname 0.1061 47 H14 -6.7366 1.5327 -5.8491 H 1 noname 0.0329 48 H15 -5.3578 2.4254 -6.7799 H 1 noname 0.0329 49 H16 -5.2883 -0.5362 -6.3755 H 1 noname 0.0234 50 H17 -6.3251 0.1178 -7.6661 H 1 noname 0.0234 51 H18 -4.5791 0.4636 -7.6661 H 1 noname 0.0234 52 H19 -3.8329 6.9495 -6.2828 H 1 noname 0.0853 53 H20 -4.0715 3.7250 -9.2379 H 1 noname 0.0637 54 H21 -4.0900 5.4182 -11.1099 H 1 noname 0.0656 55 H22 -4.8541 8.4003 -10.9875 H 1 noname 0.1257 56 H23 -3.1047 8.4003 -10.9989 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 10 6 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 10 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 15 45 1 49 20 46 1 50 25 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 31 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1