@MOLECULE DB02004 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0253 -2.4164 0.1182 Cl 1 noname -0.0748 2 C1 1.8649 -3.5675 0.5198 C.2 1 noname 0.0226 3 C2 0.3985 -3.5442 0.4893 C.2 1 noname 0.0050 4 C3 2.5753 -4.7565 0.7819 C.2 1 noname 0.0123 5 C4 -0.5338 -2.3711 0.3630 C.2 1 noname 0.0384 6 C5 -0.2686 -4.8312 0.5598 C.2 1 noname -0.0146 7 C6 1.8834 -5.9762 0.8924 C.2 1 noname 0.0052 8 N1 -1.8956 -2.6000 0.1895 N.2 1 noname -0.2484 9 C7 -0.2389 -0.9639 0.4957 C.2 1 noname 0.0034 10 C8 0.4706 -6.0314 0.7614 C.2 1 noname -0.0178 11 Cl2 2.9322 -7.2969 1.0703 Cl 1 noname -0.0812 12 C9 -2.9151 -1.6756 0.0363 C.2 1 noname 0.0715 13 C10 -1.2507 -0.0007 0.2257 C.2 1 noname 0.0505 14 C11 1.0081 -0.3640 0.9611 C.3 1 noname 0.0232 15 N2 -2.5191 -0.3829 0.0332 N.2 1 noname -0.2380 16 C12 -4.3163 -1.9652 -0.1049 C.2 1 noname -0.0001 17 N3 -1.0835 1.3266 0.1674 N.3 1 noname -0.1130 18 N4 1.3087 -0.8078 2.3108 N.3 1 noname -0.3263 19 C13 -5.2840 -0.9136 -0.2509 C.2 1 noname -0.0035 20 C14 -4.8149 -3.3003 -0.1069 C.2 1 noname -0.0035 21 C15 -6.6615 -1.1627 -0.4146 C.2 1 noname 0.0214 22 C16 -6.1954 -3.5740 -0.2696 C.2 1 noname 0.0214 23 O1 -7.5229 -0.1210 -0.5632 O.3 1 noname -0.2747 24 C17 -7.1232 -2.5054 -0.4278 C.2 1 noname 0.0142 25 O2 -6.6312 -4.8544 -0.2811 O.3 1 noname -0.2747 26 C18 -7.9898 0.2929 0.7124 C.3 1 noname 0.0423 27 C19 -6.9491 -5.2581 1.0427 C.3 1 noname 0.0423 28 H1 3.6588 -4.7329 0.8991 H 1 noname 0.0654 29 H2 -1.3519 -4.8980 0.4588 H 1 noname 0.0630 30 H3 -0.0442 -6.9907 0.8154 H 1 noname 0.0638 31 H4 1.8007 -0.7548 0.3230 H 1 noname 0.0478 32 H5 0.8358 0.7107 1.0198 H 1 noname 0.0478 33 H6 -0.1526 1.7178 0.1454 H 1 noname 0.1258 34 H7 -1.8882 1.9366 0.1454 H 1 noname 0.1258 35 H8 2.2670 -0.9622 2.5900 H 1 noname 0.1187 36 H9 0.5594 -0.9622 2.9702 H 1 noname 0.1187 37 H10 -4.9564 0.1259 -0.2368 H 1 noname 0.0657 38 H11 -4.1230 -4.1331 0.0192 H 1 noname 0.0657 39 H12 -8.1849 -2.7147 -0.5588 H 1 noname 0.0677 40 H13 -8.2122 -0.5843 1.3201 H 1 noname 0.0535 41 H14 -7.2220 0.8903 1.2040 H 1 noname 0.0535 42 H15 -8.8935 0.8903 0.5923 H 1 noname 0.0535 43 H16 -6.9622 -6.3466 1.0974 H 1 noname 0.0535 44 H17 -6.1991 -4.8687 1.7313 H 1 noname 0.0535 45 H18 -7.9299 -4.8687 1.3157 H 1 noname 0.0535 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 9 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 15 1 19 14 18 1 20 16 19 2 21 16 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 1 29 25 27 1 30 4 28 1 31 6 29 1 32 10 30 1 33 14 31 1 34 14 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 24 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1