@MOLECULE DB02390 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 2.3395 -1.4694 0.6372 Br 1 noname -0.0440 2 C1 1.3607 0.1028 0.5013 C.2 1 noname 0.0729 3 C2 -0.0523 0.0791 0.3228 C.2 1 noname 0.0551 4 C3 1.9963 1.3768 0.5719 C.2 1 noname 0.0080 5 N1 -0.6904 -1.1130 0.2489 N.2 1 noname -0.1141 6 C4 -0.8088 1.3143 0.2152 C.2 1 noname 0.0684 7 C5 1.2491 2.5897 0.4684 C.2 1 noname 0.0035 8 C6 -2.0375 -1.1915 0.0781 C.2 1 noname 0.0540 9 C7 -2.1986 1.2651 0.0436 C.2 1 noname 0.0397 10 C8 -0.1646 2.5795 0.2894 C.2 1 noname 0.0010 11 C9 -2.8332 0.0117 -0.0041 C.2 1 noname 0.0679 12 C10 -2.6496 -2.4736 -0.0003 C.2 1 noname 0.0766 13 N2 -2.9109 2.3941 -0.0731 N.3 1 noname -0.1399 14 C11 -4.2526 -0.0511 -0.0788 C.2 1 noname 0.0009 15 C12 -1.8878 -3.6342 0.0664 C.2 1 noname 0.0414 16 C13 -4.0702 -2.5347 -0.1497 C.2 1 noname 0.0111 17 C14 -4.8601 -1.3416 -0.1605 C.2 1 noname 0.0042 18 O1 -2.4436 -4.7516 -0.0043 O.2 1 noname -0.2896 19 N3 -0.5575 -3.5553 0.2066 N.3 1 noname -0.0683 20 C15 0.2154 -4.7327 0.2743 C.3 1 noname 0.0513 21 C16 1.2235 -4.7479 -0.8765 C.3 1 noname 0.0018 22 N4 2.0249 -5.9687 -0.8062 N.4 1 noname 0.0020 23 C17 2.9882 -5.9833 -1.9059 C.3 1 noname -0.0225 24 C18 2.7397 -6.0098 0.4684 C.3 1 noname -0.0225 25 H1 3.0768 1.4244 0.7080 H 1 noname 0.0636 26 H2 -0.1495 -1.9627 0.3229 H 1 noname 0.2940 27 H3 1.7697 3.5455 0.5273 H 1 noname 0.0623 28 H4 -0.7329 3.5064 0.2120 H 1 noname 0.0631 29 H5 -2.4396 3.2863 -0.1170 H 1 noname 0.1243 30 H6 -3.9191 2.3529 -0.1170 H 1 noname 0.1243 31 H7 -4.8539 0.8580 -0.0736 H 1 noname 0.0631 32 H8 -4.5574 -3.5038 -0.2569 H 1 noname 0.0633 33 H9 -5.9451 -1.4173 -0.2322 H 1 noname 0.0623 34 H10 -0.1484 -2.6334 0.2597 H 1 noname 0.1316 35 H11 0.7693 -4.6608 1.2103 H 1 noname 0.0500 36 H12 -0.4894 -5.5497 0.1194 H 1 noname 0.0500 37 H13 0.6594 -4.8122 -1.8069 H 1 noname 0.0953 38 H14 1.9181 -3.9233 -0.7161 H 1 noname 0.0953 39 H15 1.4191 -6.7737 -0.8787 H 1 noname 0.2575 40 H16 3.2209 -7.0145 -2.1715 H 1 noname 0.0902 41 H17 2.5616 -5.4731 -2.7695 H 1 noname 0.0902 42 H18 3.9004 -5.4731 -1.5965 H 1 noname 0.0902 43 H19 2.9032 -7.0473 0.7600 H 1 noname 0.0902 44 H20 3.7006 -5.5064 0.3625 H 1 noname 0.0902 45 H21 2.1481 -5.5064 1.2331 H 1 noname 0.0902 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 13 1 14 9 11 1 15 11 14 2 16 12 15 1 17 12 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 17 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 4 25 1 28 5 26 1 29 7 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1