@MOLECULE DB04505 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4760 3.7854 0.3711 Cl 1 noname -0.0700 2 C1 3.8247 4.0269 0.6182 C.2 1 noname 0.0124 3 C2 3.3824 5.1466 1.3130 C.2 1 noname 0.0628 4 C3 2.9065 3.1062 0.1269 C.2 1 noname -0.0153 5 O1 4.2742 6.0408 1.7900 O.3 1 noname -0.2575 6 C4 2.0219 5.3456 1.5166 C.2 1 noname 0.0560 7 C5 1.5460 3.3052 0.3305 C.2 1 noname -0.0208 8 C6 3.3711 1.9301 -0.6029 C.3 1 noname 0.0731 9 C7 4.5151 7.0386 0.8089 C.3 1 noname 0.0425 10 O2 1.5923 6.4331 2.1914 O.3 1 noname -0.2566 11 C8 1.1037 4.4249 1.0253 C.2 1 noname 0.0355 12 C9 2.2231 1.1255 -1.0106 C.2 1 noname -0.0367 13 C10 1.5135 6.1301 3.5764 C.3 1 noname 0.0425 14 O3 -0.2177 4.6182 1.2231 O.3 1 noname -0.2657 15 N1 1.6831 0.1350 -0.2667 N.2 1 noname -0.2209 16 N2 1.5631 1.2754 -2.1813 N.3 1 noname 0.0148 17 C11 -0.7528 5.3703 0.1440 C.3 1 noname 0.0424 18 C12 0.6649 -0.3522 -0.9878 C.2 1 noname 0.0209 19 C13 0.5499 0.3871 -2.1660 C.2 1 noname 0.1105 20 C14 1.8739 2.1828 -3.2147 C.3 1 noname -0.0404 21 C15 -0.2680 -1.3870 -0.7351 C.2 1 noname 0.0720 22 N3 -0.4615 0.1619 -3.0670 N.2 1 noname -0.2487 23 C16 2.8431 1.5234 -4.1980 C.3 1 noname -0.0259 24 N4 -1.2457 -1.5816 -1.6730 N.2 1 noname -0.2586 25 N5 -0.1970 -2.1406 0.3706 N.3 1 noname -0.1031 26 C17 -1.3803 -0.8266 -2.8180 C.2 1 noname 0.0495 27 C18 3.1804 2.5081 -5.3194 C.3 1 noname 0.0101 28 C19 4.0431 1.9211 -6.1947 C.1 1 noname -0.1112 29 C20 4.7995 1.4065 -6.9621 C.1 1 noname -0.1154 30 H1 0.8259 2.5832 -0.0547 H 1 noname 0.0654 31 H2 3.8418 2.2926 -1.5167 H 1 noname 0.0396 32 H3 3.9430 1.3276 0.1028 H 1 noname 0.0396 33 H4 4.7434 7.9842 1.3007 H 1 noname 0.0535 34 H5 5.3586 6.7399 0.1864 H 1 noname 0.0535 35 H6 3.6283 7.1577 0.1864 H 1 noname 0.0535 36 H7 1.5058 5.0485 3.7119 H 1 noname 0.0535 37 H8 2.3756 6.5545 4.0909 H 1 noname 0.0535 38 H9 0.5985 6.5545 3.9897 H 1 noname 0.0535 39 H10 -1.1315 4.6910 -0.6198 H 1 noname 0.0535 40 H11 -1.5661 5.9985 0.5070 H 1 noname 0.0535 41 H12 0.0286 5.9985 -0.2837 H 1 noname 0.0535 42 H13 0.9325 2.3620 -3.7341 H 1 noname 0.0474 43 H14 2.3932 3.0080 -2.7275 H 1 noname 0.0474 44 H15 3.7684 1.3393 -3.6521 H 1 noname 0.0292 45 H16 2.3076 0.6932 -4.6587 H 1 noname 0.0292 46 H17 0.7026 -2.4246 0.7313 H 1 noname 0.1258 47 H18 -1.0432 -2.4246 0.8434 H 1 noname 0.1258 48 H19 -2.1990 -1.0081 -3.5144 H 1 noname 0.1062 49 H20 2.2791 2.6963 -5.9028 H 1 noname 0.0402 50 H21 3.7398 3.3423 -4.8962 H 1 noname 0.0402 51 H22 5.5757 0.8784 -6.4082 H 1 noname 0.1237 @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 4 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 11 1 12 8 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 1 22 18 19 2 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 2 28 23 27 1 29 24 26 1 30 27 28 1 31 28 29 3 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 13 36 1 39 13 37 1 40 13 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 20 42 1 45 20 43 1 46 23 44 1 47 23 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1