@MOLECULE 91827163 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8440 0.5315 -0.0537 Cl 1 noname -0.0836 2 O1 -2.2243 -0.0075 -1.4718 O.2 1 noname -0.2938 3 O2 -1.2550 2.0716 -2.6613 O.3 1 noname -0.2634 4 N1 -2.4827 -4.8000 1.2597 N.3 1 noname -0.3028 5 N2 -1.2911 -1.0547 0.3141 N.3 1 noname -0.0738 6 N3 3.3864 2.8374 -1.9289 N.3 1 noname -0.1414 7 C1 -2.0136 -6.4167 3.2016 C.3 1 noname -0.0248 8 C2 -1.5102 -5.6515 1.9593 C.3 1 noname 0.0014 9 C3 -2.4388 -1.9190 0.4729 C.3 1 noname 0.0168 10 C4 -1.7742 -4.3663 0.0144 C.3 1 noname -0.0003 11 C5 -3.0860 -3.7725 2.1936 C.3 1 noname -0.0003 12 C6 -2.3942 -3.0812 -0.5814 C.3 1 noname -0.0244 13 C7 -2.6579 -2.2948 1.9709 C.3 1 noname -0.0244 14 C8 -2.6997 -7.7408 2.7596 C.3 1 noname -0.0454 15 C9 -0.7547 -6.5985 4.0863 C.3 1 noname -0.0310 16 C10 -2.6969 -8.8704 3.8336 C.3 1 noname -0.0347 17 C11 -0.9487 -7.6085 5.1123 C.2 1 noname -0.0883 18 C12 -1.7937 -8.6519 4.9708 C.2 1 noname -0.0883 19 C13 -1.2112 -0.1825 -0.7656 C.2 1 noname 0.0174 20 C14 -0.0364 0.5208 -1.1121 C.2 1 noname -0.0097 21 C15 -0.0905 1.5912 -2.0577 C.2 1 noname 0.0394 22 C16 1.2226 0.1922 -0.5370 C.2 1 noname 0.0199 23 C17 1.0842 2.3392 -2.2980 C.2 1 noname -0.0173 24 C18 2.3854 0.9489 -0.8057 C.2 1 noname -0.0240 25 C19 2.3133 2.0509 -1.6837 C.2 1 noname 0.0214 26 C20 -1.6490 1.4541 -3.9189 C.3 1 noname 0.0713 27 C21 -2.8534 2.0628 -4.3922 C.2 1 noname -0.0778 28 C22 -3.9450 1.3249 -4.5727 C.2 1 noname -0.0886 29 H1 -2.7353 -5.8288 3.7722 H 1 noname 0.0319 30 H2 -1.0692 -6.3551 1.2532 H 1 noname 0.0433 31 H3 -0.7337 -4.9697 2.3060 H 1 noname 0.0433 32 H4 -3.2930 -1.3519 0.1030 H 1 noname 0.0470 33 H5 -1.8159 -5.1663 -0.7247 H 1 noname 0.0431 34 H6 -0.7410 -4.1585 0.2929 H 1 noname 0.0431 35 H7 -4.1731 -3.8449 2.1600 H 1 noname 0.0431 36 H8 -2.8131 -4.0327 3.2163 H 1 noname 0.0431 37 H9 -3.4045 -3.2936 -0.9311 H 1 noname 0.0295 38 H10 -1.8397 -2.7641 -1.4646 H 1 noname 0.0295 39 H11 -3.4043 -1.6306 2.4067 H 1 noname 0.0295 40 H12 -1.6895 -2.1813 2.4582 H 1 noname 0.0295 41 H13 -3.7249 -7.5338 2.4526 H 1 noname 0.0273 42 H14 -2.1074 -8.1198 1.9268 H 1 noname 0.0273 43 H15 -0.5000 -5.6482 4.5555 H 1 noname 0.0313 44 H16 0.1120 -6.9034 3.4998 H 1 noname 0.0313 45 H17 -3.7116 -9.0257 4.2002 H 1 noname 0.0309 46 H18 -2.4756 -9.8354 3.3778 H 1 noname 0.0309 47 H19 -0.5989 -1.0941 1.0020 H 1 noname 0.1316 48 H20 -0.4156 -7.5128 5.9437 H 1 noname 0.0572 49 H21 -1.8355 -9.3234 5.6999 H 1 noname 0.0572 50 H22 1.3293 -0.6025 0.0865 H 1 noname 0.0647 51 H23 1.0412 3.1348 -2.9040 H 1 noname 0.0667 52 H24 -1.8173 0.3885 -3.7634 H 1 noname 0.0617 53 H25 -0.8578 1.5933 -4.6556 H 1 noname 0.0617 54 H26 3.1350 3.5451 -2.5428 H 1 noname 0.1243 55 H27 3.6987 3.2267 -1.0971 H 1 noname 0.1243 56 H28 -2.8746 3.0336 -4.5854 H 1 noname 0.0593 57 H29 -4.7788 1.7463 -4.9003 H 1 noname 0.0535 58 H30 -3.9239 0.3541 -4.3795 H 1 noname 0.0535 @BOND 1 1 24 1 2 2 19 2 3 3 21 1 4 3 26 1 5 4 8 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 19 1 10 5 47 1 11 6 25 1 12 6 54 1 13 6 55 1 14 7 8 1 15 7 14 1 16 7 15 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 12 1 21 9 13 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 37 1 30 12 38 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 15 44 1 39 16 18 1 40 16 45 1 41 16 46 1 42 17 18 2 43 17 48 1 44 18 49 1 45 19 20 1 46 20 21 1 47 20 22 2 48 21 23 2 49 22 24 1 50 22 50 1 51 23 25 1 52 23 51 1 53 24 25 2 54 26 27 1 55 26 52 1 56 26 53 1 57 27 28 2 58 27 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1