@MOLECULE DB06897 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4274 -5.0288 1.8934 Cl 1 noname -0.0831 2 C1 1.9183 -3.7343 0.9295 C.2 1 noname -0.0039 3 C2 1.2335 -2.5260 0.9872 C.2 1 noname -0.0015 4 C3 3.0075 -3.8758 0.0777 C.2 1 noname -0.0151 5 C4 1.6379 -1.4594 0.1930 C.2 1 noname -0.0180 6 C5 3.4119 -2.8092 -0.7165 C.2 1 noname -0.0366 7 C6 0.9531 -0.2511 0.2506 C.2 1 noname 0.0949 8 C7 2.7271 -1.6009 -0.6589 C.2 1 noname -0.0265 9 C8 4.5560 -2.9579 -1.6113 C.3 1 noname 0.0091 10 N1 1.4642 0.9880 0.0375 N.2 1 noname -0.1448 11 C9 -0.3933 -0.0666 0.5380 C.2 1 noname 0.0742 12 C10 5.8359 -2.5610 -0.8728 C.3 1 noname -0.0258 13 O1 0.5558 1.9249 0.1848 O.3 1 noname -0.3314 14 C11 -0.6169 1.3165 0.4666 C.2 1 noname 0.0454 15 C12 -1.4048 -1.0275 0.8058 C.2 1 noname 0.0175 16 C13 7.0348 -2.7169 -1.8105 C.3 1 noname 0.0435 17 C14 -1.9229 1.8450 0.6281 C.2 1 noname 0.0699 18 C15 -2.7039 -0.4752 0.9111 C.2 1 noname 0.0490 19 O2 8.2227 -2.3486 -1.1251 O.3 1 noname -0.3962 20 N2 -2.9029 0.8844 0.8211 N.2 1 noname -0.2356 21 N3 -3.7537 -1.2860 1.1009 N.3 1 noname -0.1014 22 C16 -4.3951 -0.9491 2.3106 C.3 1 noname 0.0351 23 C17 -3.4111 -1.1087 3.4712 C.2 1 noname -0.0474 24 C18 -5.5390 -1.8325 2.5174 C.3 1 noname -0.0452 25 C19 -3.0920 -0.0148 4.2672 C.2 1 noname -0.0523 26 C20 -2.8361 -2.3475 3.7296 C.2 1 noname -0.0523 27 C21 -2.1980 -0.1597 5.3217 C.2 1 noname -0.0592 28 C22 -1.9421 -2.4925 4.7841 C.2 1 noname -0.0592 29 C23 -1.6231 -1.3986 5.5801 C.2 1 noname -0.0613 30 H1 0.3793 -2.4150 1.6552 H 1 noname 0.0645 31 H2 3.5445 -4.8233 0.0325 H 1 noname 0.0641 32 H3 3.0443 -0.7645 -1.2817 H 1 noname 0.0632 33 H4 4.6231 -4.0219 -1.8378 H 1 noname 0.0316 34 H5 4.4032 -2.2380 -2.4154 H 1 noname 0.0316 35 H6 5.7509 -1.4986 -0.6446 H 1 noname 0.0293 36 H7 5.9708 -3.2825 -0.0670 H 1 noname 0.0293 37 H8 -1.2024 -2.0924 0.9201 H 1 noname 0.0664 38 H9 7.1483 -3.7763 -2.0403 H 1 noname 0.0563 39 H10 6.9284 -1.9924 -2.6179 H 1 noname 0.0563 40 H11 -2.1559 2.9096 0.6056 H 1 noname 0.0869 41 H12 8.0732 -2.3949 -0.1780 H 1 noname 0.2100 42 H13 -4.0134 -2.0156 0.4526 H 1 noname 0.1302 43 H14 -4.7522 0.0741 2.1936 H 1 noname 0.0517 44 H15 -5.7084 -1.9634 3.5862 H 1 noname 0.0250 45 H16 -6.4252 -1.3925 2.0602 H 1 noname 0.0250 46 H17 -5.3372 -2.8012 2.0602 H 1 noname 0.0250 47 H18 -3.5428 0.9567 4.0646 H 1 noname 0.0626 48 H19 -3.0864 -3.2054 3.1054 H 1 noname 0.0626 49 H20 -1.9478 0.6981 5.9459 H 1 noname 0.0622 50 H21 -1.4913 -3.4640 4.9867 H 1 noname 0.0622 51 H22 -0.9220 -1.5123 6.4070 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 7 10 2 11 7 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 14 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 22 21 1 25 22 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 3 30 1 34 4 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 19 41 1 45 21 42 1 46 22 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1