@MOLECULE DB06282 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.5242 -0.8351 -0.4610 Cl 1 noname -0.0845 2 C1 -0.4295 0.4047 -0.1283 C.2 1 noname -0.0122 3 C2 0.7588 0.4995 -0.9194 C.2 1 noname -0.0242 4 C3 -0.7291 1.3165 0.9329 C.2 1 noname -0.0242 5 C4 1.6951 1.5397 -0.6166 C.2 1 noname -0.0405 6 C5 0.1907 2.3716 1.1981 C.2 1 noname -0.0405 7 C6 1.4146 2.4842 0.4433 C.2 1 noname -0.0413 8 C7 2.3669 3.6134 0.6860 C.3 1 noname 0.0603 9 N1 2.0776 4.8593 -0.1522 N.3 1 noname -0.2897 10 C8 2.7347 3.8027 2.2161 C.2 1 noname -0.0454 11 C9 1.5918 4.6673 -1.5953 C.3 1 noname 0.0120 12 C10 3.0930 5.9417 0.0776 C.3 1 noname 0.0120 13 C11 4.0568 3.6949 2.6315 C.2 1 noname -0.0510 14 C12 1.7352 4.0765 3.1424 C.2 1 noname -0.0510 15 C13 2.1556 5.6874 -2.6390 C.3 1 noname 0.0112 16 C14 4.1452 5.9810 -1.0584 C.3 1 noname 0.0112 17 C15 4.3794 3.8610 3.9733 C.2 1 noname -0.0589 18 C16 2.0578 4.2425 4.4843 C.2 1 noname -0.0589 19 N2 3.5481 6.1529 -2.4094 N.3 1 noname -0.2984 20 C17 3.3799 4.1347 4.8997 C.2 1 noname -0.0612 21 C18 4.4317 5.5598 -3.4119 C.3 1 noname 0.0219 22 C19 3.9757 5.9849 -4.8091 C.3 1 noname 0.0601 23 O1 4.8340 5.4088 -5.7827 O.3 1 noname -0.3696 24 C20 4.4108 5.8033 -7.0795 C.3 1 noname 0.1324 25 C21 5.2933 5.2111 -8.0806 C.2 1 noname 0.1484 26 O2 4.8265 4.4426 -8.9489 O.2 1 noname -0.2463 27 O3 6.6134 5.4934 -8.0684 O.3 1 noname -0.2114 28 H1 0.9461 -0.2026 -1.7318 H 1 noname 0.0638 29 H2 -1.6374 1.2097 1.5259 H 1 noname 0.0638 30 H3 2.6185 1.6124 -1.1911 H 1 noname 0.0626 31 H4 -0.0425 3.0942 1.9802 H 1 noname 0.0626 32 H5 3.2924 3.2892 0.2102 H 1 noname 0.0569 33 H6 1.9746 3.6919 -1.8958 H 1 noname 0.0444 34 H7 0.5167 4.8430 -1.5583 H 1 noname 0.0444 35 H8 2.5413 6.8807 0.0315 H 1 noname 0.0444 36 H9 3.6212 5.6641 0.9898 H 1 noname 0.0444 37 H10 4.8406 3.4803 1.9051 H 1 noname 0.0626 38 H11 0.6985 4.1610 2.8167 H 1 noname 0.0626 39 H12 2.2018 5.1591 -3.5913 H 1 noname 0.0443 40 H13 1.5510 6.5894 -2.5449 H 1 noname 0.0443 41 H14 4.7474 6.8751 -0.8969 H 1 noname 0.0443 42 H15 4.6204 5.0003 -1.0793 H 1 noname 0.0443 43 H16 5.4161 3.7765 4.2991 H 1 noname 0.0622 44 H17 1.2741 4.4572 5.2107 H 1 noname 0.0622 45 H18 3.6329 4.2649 5.9519 H 1 noname 0.0622 46 H19 5.4158 5.9960 -3.2403 H 1 noname 0.0454 47 H20 4.2925 4.4815 -3.3344 H 1 noname 0.0454 48 H21 2.9942 5.5475 -4.9915 H 1 noname 0.0580 49 H22 4.1174 7.0620 -4.8974 H 1 noname 0.0580 50 H23 3.4213 5.3694 -7.2235 H 1 noname 0.0676 51 H24 4.5446 6.8839 -7.1294 H 1 noname 0.0676 52 H25 6.9183 5.5586 -7.1604 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 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 24 50 1 53 24 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1