@MOLECULE DB07010 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1392 2.8407 1.3814 Cl 1 noname -0.0836 2 C1 1.9026 1.5511 0.3200 C.2 1 noname -0.0064 3 C2 0.7881 0.6762 0.4697 C.2 1 noname -0.0058 4 C3 2.8141 1.3079 -0.7519 C.2 1 noname -0.0193 5 C4 0.5754 -0.4109 -0.4672 C.2 1 noname -0.0270 6 C5 2.6610 0.2185 -1.6702 C.2 1 noname -0.0449 7 C6 -0.6130 -1.2165 -0.4542 C.2 1 noname 0.0243 8 C7 1.5332 -0.6321 -1.5241 C.2 1 noname -0.0358 9 C8 -0.8416 -2.5290 -0.9348 C.2 1 noname 0.0457 10 C9 -1.8712 -0.8308 0.0340 C.2 1 noname -0.0728 11 N1 -2.1691 -2.7390 -0.9077 N.2 1 noname -0.3043 12 C10 0.0325 -3.6248 -1.2178 C.2 1 noname -0.0079 13 N2 -2.7645 -1.7791 -0.2873 N.3 1 noname -0.0403 14 C11 -0.2520 -4.7641 -1.9624 C.2 1 noname -0.0604 15 C12 1.2804 -3.8497 -0.6292 C.2 1 noname 0.0086 16 N3 0.7811 -5.6069 -1.8717 N.3 1 noname -0.0123 17 C13 1.7280 -5.0868 -1.0710 C.2 1 noname -0.0530 18 C14 2.9403 -5.6827 -0.7438 C.2 1 noname 0.0150 19 O1 3.7410 -5.0949 0.0151 O.2 1 noname -0.2900 20 N4 3.2508 -6.8874 -1.2419 N.3 1 noname -0.0693 21 C15 4.4807 -7.4919 -0.9099 C.3 1 noname 0.0282 22 C16 4.5803 -8.7887 -1.5732 C.2 1 noname -0.0486 23 C17 5.7123 -9.5753 -1.3950 C.2 1 noname -0.0531 24 C18 3.5430 -9.2366 -2.3829 C.2 1 noname -0.0531 25 C19 5.8071 -10.8100 -2.0265 C.2 1 noname -0.0594 26 C20 3.6379 -10.4712 -3.0145 C.2 1 noname -0.0594 27 C21 4.7699 -11.2579 -2.8363 C.2 1 noname -0.0613 28 H1 0.0997 0.8383 1.2991 H 1 noname 0.0644 29 H2 3.6620 1.9818 -0.8741 H 1 noname 0.0638 30 H3 3.3873 0.0407 -2.4633 H 1 noname 0.0623 31 H4 1.4023 -1.4568 -2.2248 H 1 noname 0.0629 32 H5 -2.1194 0.0766 0.5846 H 1 noname 0.0813 33 H6 -3.7546 -1.7715 -0.0882 H 1 noname 0.1747 34 H7 -1.1565 -4.9676 -2.5356 H 1 noname 0.0796 35 H8 1.8087 -3.1815 0.0509 H 1 noname 0.0651 36 H9 0.8378 -6.5013 -2.3376 H 1 noname 0.1523 37 H10 2.5762 -7.3277 -1.8510 H 1 noname 0.1317 38 H11 5.2567 -6.8514 -1.3290 H 1 noname 0.0483 39 H12 4.4479 -7.6771 0.1637 H 1 noname 0.0483 40 H13 6.5256 -9.2241 -0.7601 H 1 noname 0.0626 41 H14 2.6553 -8.6197 -2.5227 H 1 noname 0.0626 42 H15 6.6948 -11.4268 -1.8868 H 1 noname 0.0622 43 H16 2.8245 -10.8225 -3.6494 H 1 noname 0.0622 44 H17 4.8442 -12.2261 -3.3315 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 8 1 9 7 9 1 10 7 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 11 13 1 15 12 14 2 16 12 15 1 17 14 16 1 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 2 22 18 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 10 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1