@MOLECULE 32483 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0391 -1.3012 0.8160 Cl 1 noname -0.0802 2 C1 1.4787 0.1943 0.2723 C.2 1 noname -0.0171 3 C2 0.2488 0.2702 -0.4602 C.2 1 noname 0.0223 4 C3 2.2296 1.3708 0.5436 C.2 1 noname -0.0310 5 N1 -0.4585 -0.9126 -0.7701 N.3 1 noname -0.1163 6 C4 -0.1805 1.5928 -0.9073 C.2 1 noname -0.0225 7 C5 1.7715 2.6554 0.1278 C.2 1 noname -0.0750 8 C6 0.1994 -2.0321 -1.4644 C.3 1 noname 0.0160 9 C7 -1.8700 -1.0204 -0.4330 C.3 1 noname 0.0160 10 N2 -1.2749 1.6711 -1.7031 N.3 1 noname -0.1304 11 C8 0.5590 2.7807 -0.5854 C.2 1 noname -0.0354 12 C9 -0.7240 -2.8331 -2.4395 C.3 1 noname 0.0118 13 C10 -2.7276 -1.4325 -1.6785 C.3 1 noname 0.0118 14 C11 -1.5810 2.6026 -2.7225 C.2 1 noname 0.1132 15 N3 -1.9206 -2.0168 -2.8097 N.3 1 noname -0.2970 16 O1 -0.7662 3.4805 -3.0801 O.2 1 noname -0.2663 17 C12 -2.9055 2.4814 -3.3359 C.2 1 noname 0.0417 18 C13 -2.7962 -2.8017 -3.6784 C.3 1 noname 0.0162 19 N4 -3.1271 3.4269 -4.2924 N.2 1 noname -0.2214 20 C14 -3.9193 1.5194 -3.0514 C.2 1 noname 0.0053 21 C15 -2.0858 -3.1707 -4.8633 C.2 1 noname -0.0860 22 C16 -4.2601 3.5576 -5.0617 C.2 1 noname 0.0107 23 C17 -5.1137 1.5966 -3.8219 C.2 1 noname -0.0308 24 C18 -2.5309 -2.7804 -6.0543 C.2 1 noname -0.0934 25 C19 -5.3028 2.6021 -4.8328 C.2 1 noname -0.0183 26 C20 -4.3930 4.6151 -6.0597 C.3 1 noname 0.0323 27 H1 3.1744 1.2864 1.0806 H 1 noname 0.0638 28 H2 2.3528 3.5485 0.3569 H 1 noname 0.0623 29 H3 0.9676 -1.5588 -2.0758 H 1 noname 0.0448 30 H4 0.4838 -2.7174 -0.6659 H 1 noname 0.0448 31 H5 -1.9256 -1.8336 0.2908 H 1 noname 0.0448 32 H6 -2.1687 -0.0126 -0.1444 H 1 noname 0.0448 33 H7 -1.9479 0.9426 -1.5121 H 1 noname 0.1375 34 H8 0.2034 3.7682 -0.8797 H 1 noname 0.0639 35 H9 -0.1684 -2.9820 -3.3654 H 1 noname 0.0444 36 H10 -1.1094 -3.6925 -1.8908 H 1 noname 0.0444 37 H11 -3.3827 -2.2399 -1.3512 H 1 noname 0.0444 38 H12 -3.1541 -0.5133 -2.0799 H 1 noname 0.0444 39 H13 -3.0220 -3.7298 -3.1533 H 1 noname 0.0474 40 H14 -3.6058 -2.1450 -3.9970 H 1 noname 0.0474 41 H15 -3.7873 0.7601 -2.2805 H 1 noname 0.0647 42 H16 -1.1749 -3.7694 -4.8585 H 1 noname 0.0583 43 H17 -5.9025 0.8683 -3.6334 H 1 noname 0.0624 44 H18 -3.5975 -2.6205 -6.2119 H 1 noname 0.0535 45 H19 -1.8291 -2.6205 -6.8728 H 1 noname 0.0535 46 H20 -6.2225 2.6395 -5.4166 H 1 noname 0.0641 47 H21 -4.5137 5.5751 -5.5578 H 1 noname 0.0295 48 H22 -3.4992 4.6407 -6.6831 H 1 noname 0.0295 49 H23 -5.2653 4.4188 -6.6831 H 1 noname 0.0295 @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 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 12 15 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 22 25 2 27 22 26 1 28 23 25 1 29 4 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 18 39 1 42 18 40 1 43 20 41 1 44 21 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1