@MOLECULE 119058051 50 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5822 -5.0627 -5.7049 Cl 1 noname -0.1266 2 O1 0.5681 4.3304 0.3553 O.2 1 noname -0.2821 3 O2 2.8691 5.6636 -1.9571 O.2 1 noname -0.2923 4 N1 -0.2234 -0.0384 -0.0277 N.3 1 noname 0.0104 5 N2 2.2762 3.2321 -0.5981 N.3 1 noname -0.0580 6 N3 0.7030 0.8334 -0.3086 N.2 1 noname -0.2530 7 N4 4.9844 4.8997 -1.8160 N.3 1 noname -0.0851 8 C1 4.4724 3.4035 0.4730 C.3 1 noname -0.0227 9 C2 3.2805 4.1649 -0.1918 C.3 1 noname 0.0901 10 C3 -0.1377 -1.4230 -0.3235 C.3 1 noname -0.0212 11 C4 0.0288 -1.6350 -1.8409 C.3 1 noname -0.0353 12 C5 -1.2721 0.5813 0.5522 C.2 1 noname -0.0430 13 C6 -0.9795 1.9351 0.5769 C.2 1 noname 0.0230 14 C7 0.1166 -3.1407 -2.1538 C.3 1 noname -0.0506 15 C8 0.2906 2.0674 0.0366 C.2 1 noname 0.0703 16 C9 1.0290 3.2472 -0.0799 C.2 1 noname 0.0537 17 C10 3.9870 2.5578 1.6630 C.3 1 noname -0.0608 18 C11 5.5552 4.4172 1.0264 C.3 1 noname -0.0608 19 C12 0.2934 -3.3608 -3.6654 C.3 1 noname -0.0395 20 C13 3.6924 4.9261 -1.3775 C.2 1 noname 0.0414 21 C14 -2.4779 0.0829 1.0730 C.2 1 noname -0.0322 22 C15 -1.8990 2.8759 1.0847 C.2 1 noname -0.0222 23 C16 -3.4080 1.0118 1.5734 C.2 1 noname -0.0488 24 C17 -3.1215 2.3916 1.5691 C.2 1 noname -0.0508 25 C18 0.3815 -4.8547 -3.9776 C.3 1 noname 0.0223 26 H1 4.9053 2.7133 -0.2774 H 1 noname 0.0318 27 H2 2.8926 4.8445 0.5849 H 1 noname 0.0569 28 H3 -1.0367 -1.9592 -0.0083 H 1 noname 0.0490 29 H4 0.7088 -1.8569 0.2119 H 1 noname 0.0490 30 H5 -0.8289 -1.1911 -2.3620 H 1 noname 0.0283 31 H6 0.9456 -1.1330 -2.1692 H 1 noname 0.0283 32 H7 -0.8045 -3.6273 -1.8109 H 1 noname 0.0267 33 H8 0.9707 -3.5641 -1.6121 H 1 noname 0.0267 34 H9 2.5297 2.5149 -1.2078 H 1 noname 0.1322 35 H10 6.3972 3.8299 1.4176 H 1 noname 0.0234 36 H11 5.0637 5.0567 1.7644 H 1 noname 0.0234 37 H12 4.8331 2.0181 2.1049 H 1 noname 0.0234 38 H13 3.2380 1.8241 1.3544 H 1 noname 0.0234 39 H14 3.5451 3.2139 2.4259 H 1 noname 0.0234 40 H15 6.0002 5.1375 0.3131 H 1 noname 0.0234 41 H16 -0.5538 -2.9278 -4.1972 H 1 noname 0.0278 42 H17 1.1989 -2.8727 -4.0259 H 1 noname 0.0278 43 H18 -2.6780 -0.9177 1.0987 H 1 noname 0.0643 44 H19 -1.6885 3.8722 1.0919 H 1 noname 0.0630 45 H20 -4.2967 0.6752 1.9429 H 1 noname 0.0623 46 H21 -3.8104 3.0547 1.9253 H 1 noname 0.0622 47 H22 -0.5361 -5.3477 -3.6564 H 1 noname 0.0435 48 H23 1.2311 -5.2898 -3.4514 H 1 noname 0.0435 49 H24 5.5939 4.2490 -1.4118 H 1 noname 0.1271 50 H25 5.2761 5.4826 -2.5178 H 1 noname 0.1271 @BOND 1 1 25 1 2 2 16 2 3 3 20 2 4 4 6 1 5 4 10 1 6 4 12 1 7 5 9 1 8 5 16 1 9 5 34 1 10 6 15 2 11 7 20 1 12 7 49 1 13 7 50 1 14 8 9 1 15 8 17 1 16 8 18 1 17 8 26 1 18 9 20 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 14 1 24 11 30 1 25 11 31 1 26 12 13 1 27 12 21 2 28 13 15 1 29 13 22 2 30 14 19 1 31 14 32 1 32 14 33 1 33 15 16 1 34 17 37 1 35 17 38 1 36 17 39 1 37 18 35 1 38 18 36 1 39 18 40 1 40 19 25 1 41 19 41 1 42 19 42 1 43 21 23 1 44 21 43 1 45 22 24 1 46 22 44 1 47 23 24 2 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1