@MOLECULE 115929 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.5228 6.9148 -4.1243 Cl 1 noname -0.0707 2 C1 -0.8347 5.4734 -3.3052 C.2 1 noname 0.0391 3 C2 -0.1061 5.1175 -2.1336 C.2 1 noname 0.0305 4 C3 -1.8311 4.5723 -3.7574 C.2 1 noname 0.0143 5 C4 0.9485 6.0492 -1.7125 C.2 1 noname 0.0619 6 C5 -0.3100 3.9027 -1.4098 C.2 1 noname 0.0035 7 C6 -2.0980 3.3499 -3.0586 C.2 1 noname -0.0011 8 O1 1.8733 6.3300 -2.5052 O.2 1 noname -0.2800 9 N1 0.9340 6.6683 -0.3482 N.3 1 noname 0.0268 10 C7 -1.3233 3.0261 -1.8709 C.2 1 noname -0.0152 11 C8 -3.1261 2.4455 -3.5469 C.2 1 noname 0.0475 12 O2 2.1411 7.2893 -0.1497 O.3 1 noname -0.2979 13 C9 0.7554 5.7910 0.8324 C.3 1 noname 0.0612 14 N2 -3.3439 1.3499 -2.7440 N.2 1 noname -0.2225 15 C10 -3.9062 2.5719 -4.7601 C.2 1 noname 0.0404 16 C11 3.0158 6.3922 0.5570 C.3 1 noname 0.0965 17 C12 2.1028 5.6706 1.5348 C.3 1 noname 0.0950 18 C13 -4.2398 0.3596 -3.0094 C.2 1 noname 0.0454 19 C14 -3.8935 3.5133 -5.6977 C.1 1 noname -0.0101 20 C15 -4.8243 1.5382 -5.0117 C.2 1 noname 0.0369 21 O3 2.0767 6.3424 2.7854 O.3 1 noname -0.3891 22 N3 -4.9634 0.4889 -4.1564 N.2 1 noname -0.2311 23 C16 -3.9209 4.3414 -6.5758 C.1 1 noname -0.0269 24 C17 -5.6469 1.5913 -6.2167 C.3 1 noname 0.0467 25 C18 -3.9432 5.2645 -7.5318 C.2 1 noname -0.0258 26 C19 -5.3678 0.3589 -7.0794 C.3 1 noname -0.0597 27 C20 -3.9074 6.6512 -7.1866 C.2 1 noname 0.0129 28 C21 -3.9937 4.9000 -8.9185 C.2 1 noname -0.0243 29 N4 -3.9247 7.5685 -8.2191 N.2 1 noname -0.2633 30 C22 -4.0107 5.8649 -9.9678 C.2 1 noname -0.0315 31 C23 -3.9738 7.2267 -9.5568 C.2 1 noname 0.0173 32 N5 -3.9870 8.1946 -10.4835 N.3 1 noname -0.1209 33 H1 -2.3991 4.8225 -4.6535 H 1 noname 0.0645 34 H2 0.2884 3.6527 -0.5337 H 1 noname 0.0631 35 H3 -1.5061 2.1068 -1.3145 H 1 noname 0.0629 36 H4 0.0771 6.3117 1.5084 H 1 noname 0.0489 37 H5 0.4936 4.8041 0.4511 H 1 noname 0.0489 38 H6 3.3885 5.6711 -0.1705 H 1 noname 0.0616 39 H7 3.7158 7.0080 1.1217 H 1 noname 0.0616 40 H8 2.4088 4.6642 1.8206 H 1 noname 0.0640 41 H9 -4.3705 -0.4906 -2.3399 H 1 noname 0.1061 42 H10 2.0620 5.6965 3.4954 H 1 noname 0.2106 43 H11 -6.6807 1.5281 -5.8770 H 1 noname 0.0329 44 H12 -5.3084 2.4657 -6.7725 H 1 noname 0.0329 45 H13 -5.1735 -0.4989 -6.4355 H 1 noname 0.0234 46 H14 -6.2335 0.1522 -7.7086 H 1 noname 0.0234 47 H15 -4.4975 0.5454 -7.7086 H 1 noname 0.0234 48 H16 -3.8676 7.0026 -6.1556 H 1 noname 0.0853 49 H17 -4.0202 3.8437 -9.1864 H 1 noname 0.0637 50 H18 -4.0494 5.5793 -11.0190 H 1 noname 0.0656 51 H19 -3.1173 8.5712 -10.8327 H 1 noname 0.1257 52 H20 -4.8665 8.5475 -10.8327 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 17 13 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 17 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 13 36 1 40 13 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 21 42 1 46 24 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 30 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1