@MOLECULE DB03744 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.2485 4.4484 5.0215 Cl 1 noname -0.0834 2 C1 -4.0425 4.2792 3.8674 C.2 1 noname -0.0051 3 C2 -2.9635 5.2085 3.9148 C.2 1 noname -0.0059 4 C3 -4.1501 3.2128 2.9190 C.2 1 noname -0.0167 5 C4 -1.9636 5.0036 2.9354 C.2 1 noname -0.0153 6 C5 -3.1444 3.0252 1.9415 C.2 1 noname -0.0308 7 C6 -2.0801 3.9520 2.0053 C.2 1 noname -0.0653 8 C7 -0.8306 5.7408 2.6120 C.2 1 noname 0.0039 9 N1 -1.0806 4.0284 1.1314 N.3 1 noname -0.0248 10 C8 -0.3989 5.1476 1.4096 C.2 1 noname -0.0557 11 C9 0.4795 5.6988 0.4707 C.2 1 noname 0.0166 12 O1 0.2443 6.8763 0.0892 O.2 1 noname -0.2895 13 N2 1.5506 4.9553 0.0454 N.3 1 noname -0.0640 14 C10 2.7116 5.3779 -0.6964 C.3 1 noname 0.0923 15 C11 3.0572 4.5172 -1.9390 C.2 1 noname 0.0514 16 C12 3.9744 5.5113 0.2429 C.3 1 noname -0.0034 17 O2 4.1908 4.0052 -2.0626 O.2 1 noname -0.2890 18 N3 2.0195 4.3120 -2.9781 N.3 1 noname -0.0631 19 C13 3.9555 6.3950 1.4460 C.2 1 noname -0.0541 20 C14 2.1229 3.5370 -4.2125 C.3 1 noname 0.0193 21 C15 0.7513 4.9819 -3.2625 C.3 1 noname 0.0193 22 C16 4.9278 6.2356 2.4935 C.2 1 noname -0.0567 23 C17 2.8720 7.3110 1.6222 C.2 1 noname -0.0567 24 C18 0.7268 4.1070 -4.5303 C.3 1 noname 0.0712 25 C19 4.7323 6.8906 3.7572 C.2 1 noname -0.0604 26 C20 2.6409 7.9571 2.8520 C.2 1 noname -0.0604 27 C21 0.8071 4.9605 -5.7122 C.2 1 noname 0.1377 28 C22 3.5711 7.7216 3.9100 C.2 1 noname -0.0616 29 O3 0.1330 4.6858 -6.7284 O.2 1 noname -0.2539 30 O4 1.6094 6.0462 -5.7075 O.3 1 noname -0.2173 31 H1 -2.9073 6.0154 4.6454 H 1 noname 0.0645 32 H2 -5.0056 2.5377 2.9413 H 1 noname 0.0638 33 H3 -3.1861 2.2294 1.1978 H 1 noname 0.0643 34 H4 -0.3917 6.5733 3.1620 H 1 noname 0.0651 35 H5 -0.8782 3.3643 0.3978 H 1 noname 0.1529 36 H6 1.4757 3.9832 0.3092 H 1 noname 0.1322 37 H7 2.3392 6.3350 -1.0614 H 1 noname 0.0570 38 H8 4.1239 4.5202 0.6715 H 1 noname 0.0337 39 H9 4.7511 5.9601 -0.3763 H 1 noname 0.0337 40 H10 2.8918 3.9447 -4.8687 H 1 noname 0.0444 41 H11 2.0924 2.4668 -4.0078 H 1 noname 0.0444 42 H12 -0.0168 4.6889 -2.5468 H 1 noname 0.0444 43 H13 0.9070 6.0356 -3.4940 H 1 noname 0.0444 44 H14 5.8117 5.6191 2.3299 H 1 noname 0.0625 45 H15 2.1996 7.5239 0.7912 H 1 noname 0.0625 46 H16 -0.1171 3.4557 -4.7574 H 1 noname 0.0436 47 H17 5.4425 6.7613 4.5739 H 1 noname 0.0622 48 H18 1.7787 8.6116 2.9796 H 1 noname 0.0622 49 H19 3.3871 8.1957 4.8741 H 1 noname 0.0622 50 H20 1.7977 6.3010 -4.8013 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 2 33 27 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1