@MOLECULE 50059650 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8833 4.5493 -4.5958 Cl 1 noname -0.0664 2 C1 4.8579 4.2943 -3.2807 C.2 1 noname 0.0164 3 C2 4.8207 5.2106 -2.1972 C.2 1 noname 0.0702 4 C3 4.0116 3.1613 -3.2282 C.2 1 noname 0.0398 5 N1 3.9792 4.9972 -1.1224 N.2 1 noname -0.2217 6 N2 5.6098 6.2934 -2.2169 N.3 1 noname 0.0198 7 N3 3.2084 3.0127 -2.1404 N.2 1 noname -0.2467 8 C4 3.1677 3.9010 -1.0824 C.2 1 noname 0.0853 9 C5 4.8533 7.3984 -2.1684 C.2 1 noname 0.0088 10 N4 2.3222 3.6565 -0.0360 N.3 1 noname 0.0342 11 C6 5.4530 8.6523 -2.1775 C.2 1 noname -0.0127 12 C7 3.4687 7.2906 -2.1091 C.2 1 noname -0.0441 13 C8 1.5448 2.5479 -0.0700 C.2 1 noname -0.0330 14 C9 6.8376 8.7600 -2.2368 C.2 1 noname 0.0099 15 C10 4.6682 9.7984 -2.1273 C.2 1 noname -0.0207 16 C11 2.6839 8.4368 -2.0589 C.2 1 noname -0.0463 17 C12 2.1263 1.3286 0.4007 C.2 1 noname -0.0007 18 C13 0.3055 2.6395 -0.7782 C.2 1 noname -0.0475 19 O1 7.3769 9.8877 -2.2450 O.2 1 noname -0.2965 20 N5 7.5941 7.6551 -2.2853 N.3 1 noname -0.0872 21 C14 3.2837 9.6907 -2.0680 C.2 1 noname -0.0687 22 O2 3.3090 1.3195 1.0516 O.3 1 noname -0.2731 23 C15 1.4115 0.1334 0.1564 C.2 1 noname -0.0375 24 C16 -0.3920 1.4320 -1.0233 C.2 1 noname -0.0763 25 C17 3.0829 1.4611 2.4463 C.3 1 noname 0.0424 26 C18 0.1430 0.1862 -0.5280 C.2 1 noname -0.0434 27 N6 -0.5939 -0.9890 -0.6626 N.3 1 noname -0.1344 28 C19 -0.0032 -2.1749 -1.2868 C.3 1 noname 0.0267 29 C20 -1.9834 -1.0428 -0.2042 C.3 1 noname 0.0267 30 C21 -1.0015 -2.9224 -2.2274 C.3 1 noname 0.0599 31 C22 -2.9156 -1.6918 -1.2781 C.3 1 noname 0.0599 32 O3 -2.1906 -2.1195 -2.4696 O.3 1 noname -0.3786 33 H1 3.9788 2.4105 -4.0177 H 1 noname 0.0857 34 H2 6.6187 6.2790 -2.2614 H 1 noname 0.1358 35 H3 2.2726 4.2865 0.7518 H 1 noname 0.1374 36 H4 2.9984 6.3073 -2.1020 H 1 noname 0.0639 37 H5 5.1386 10.7817 -2.1344 H 1 noname 0.0631 38 H6 1.5982 8.3523 -2.0124 H 1 noname 0.0623 39 H7 -0.0930 3.5951 -1.1189 H 1 noname 0.0640 40 H8 7.1575 6.7445 -2.3035 H 1 noname 0.1274 41 H9 8.6010 7.7329 -2.3035 H 1 noname 0.1274 42 H10 2.6683 10.5895 -2.0286 H 1 noname 0.0622 43 H11 1.8323 -0.8149 0.4907 H 1 noname 0.0667 44 H12 -1.3261 1.4609 -1.5843 H 1 noname 0.0639 45 H13 3.0086 0.4747 2.9043 H 1 noname 0.0535 46 H14 3.9117 2.0085 2.8950 H 1 noname 0.0535 47 H15 2.1547 2.0085 2.6102 H 1 noname 0.0535 48 H16 0.8031 -1.7899 -1.9112 H 1 noname 0.0458 49 H17 0.2225 -2.8446 -0.4569 H 1 noname 0.0458 50 H18 -1.9719 -1.7035 0.6627 H 1 noname 0.0458 51 H19 -2.2869 -0.0019 -0.0922 H 1 noname 0.0458 52 H20 -0.5242 -3.0262 -3.2018 H 1 noname 0.0579 53 H21 -1.3572 -3.8062 -1.6979 H 1 noname 0.0579 54 H22 -3.3135 -2.6118 -0.8498 H 1 noname 0.0579 55 H23 -3.5955 -0.9159 -1.6300 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 22 25 1 27 23 26 2 28 24 26 1 29 26 27 1 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1