@MOLECULE 125392 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 7.0465 2.5193 -3.8198 S 1 noname -0.0648 2 O1 8.4419 3.0155 -3.2413 O.2 1 noname -0.1943 3 O2 7.0262 2.7172 -5.3973 O.2 1 noname -0.1943 4 N1 6.8298 0.8422 -3.4455 N.3 1 noname 0.0037 5 C1 5.7149 3.4765 -3.0778 C.3 1 noname 0.0602 6 C2 6.3236 0.7089 -2.0804 C.3 1 noname 0.0498 7 C3 6.1321 -0.7736 -1.7496 C.3 1 noname 0.0166 8 C4 4.8023 0.8050 -2.0911 C.3 1 noname 0.0166 9 N2 4.6741 -0.6211 -1.7278 N.3 1 noname -0.2957 10 C5 4.0433 -1.4328 -2.8020 C.3 1 noname 0.0251 11 C6 2.6170 -1.1286 -2.9257 C.2 1 noname -0.0294 12 C7 2.1058 -0.6333 -4.1444 C.2 1 noname 0.0174 13 C8 1.7797 -1.2890 -1.8005 C.2 1 noname 0.0031 14 N3 0.8126 -0.2192 -4.1729 N.2 1 noname -0.2456 15 C9 0.4358 -0.8567 -1.8256 C.2 1 noname 0.0130 16 C10 0.0171 -0.2694 -3.0617 C.2 1 noname 0.0633 17 C11 -0.4147 -1.0743 -0.6994 C.2 1 noname 0.0827 18 N4 -1.2880 -0.0978 -3.3494 N.3 1 noname 0.0131 19 N5 -1.7467 -0.7647 -0.7800 N.2 1 noname -0.2172 20 N6 0.0918 -1.5440 0.4885 N.2 1 noname -0.2386 21 C12 -2.0272 -1.1724 -3.7879 C.2 1 noname -0.0101 22 C13 -2.5709 -0.9134 0.2888 C.2 1 noname 0.0964 23 C14 -0.7143 -1.6950 1.5727 C.2 1 noname 0.0686 24 C15 -3.4118 -1.0062 -4.0807 C.2 1 noname 0.0077 25 C16 -1.4416 -2.4926 -3.9652 C.2 1 noname -0.0265 26 N7 -2.0351 -1.3770 1.4527 N.2 1 noname -0.2274 27 N8 -3.8739 -0.6128 0.2015 N.3 1 noname -0.0771 28 C17 -0.1777 -2.1870 2.8382 C.3 1 noname 0.0696 29 N9 -4.0708 -2.1306 -4.5201 N.2 1 noname -0.2277 30 C18 -2.1221 -3.6454 -4.4152 C.2 1 noname 0.0028 31 C19 -3.4934 -3.3837 -4.6889 C.2 1 noname 0.0326 32 O3 -4.2678 -4.3969 -5.1321 O.3 1 noname -0.2487 33 C20 -4.2272 -4.4380 -6.5509 C.3 1 noname 0.0440 34 H1 6.9874 0.0025 -3.9843 H 1 noname 0.1443 35 H2 5.7900 3.4225 -1.9917 H 1 noname 0.0440 36 H3 5.7936 4.5160 -3.3962 H 1 noname 0.0440 37 H4 4.7546 3.0707 -3.3962 H 1 noname 0.0440 38 H5 6.9716 1.3821 -1.5192 H 1 noname 0.0505 39 H6 6.4273 -1.4009 -2.5907 H 1 noname 0.0447 40 H7 6.4970 -0.9985 -0.7474 H 1 noname 0.0447 41 H8 4.4485 1.4329 -1.2734 H 1 noname 0.0447 42 H9 4.4320 0.9683 -3.1032 H 1 noname 0.0447 43 H10 4.5019 -1.1211 -3.7404 H 1 noname 0.0481 44 H11 4.1045 -2.4738 -2.4848 H 1 noname 0.0481 45 H12 2.7035 -0.5714 -5.0538 H 1 noname 0.0843 46 H13 2.1769 -1.7539 -0.8982 H 1 noname 0.0635 47 H14 -1.7030 0.8163 -3.2387 H 1 noname 0.1358 48 H15 -3.9434 -0.0607 -3.9734 H 1 noname 0.0857 49 H16 -0.3848 -2.6324 -3.7377 H 1 noname 0.0641 50 H17 -4.1683 0.3527 0.1686 H 1 noname 0.1273 51 H18 -4.5615 -1.3519 0.1686 H 1 noname 0.1273 52 H19 -0.1793 -3.2770 2.8343 H 1 noname 0.0312 53 H20 0.8428 -1.8256 2.9651 H 1 noname 0.0312 54 H21 -0.7959 -1.8256 3.6600 H 1 noname 0.0312 55 H22 -1.6466 -4.6187 -4.5364 H 1 noname 0.0667 56 H23 -4.2177 -5.4758 -6.8841 H 1 noname 0.0535 57 H24 -5.1060 -3.9349 -6.9543 H 1 noname 0.0535 58 H25 -3.3268 -3.9349 -6.9034 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 10 43 1 47 10 44 1 48 12 45 1 49 13 46 1 50 18 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 30 55 1 59 33 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1