@MOLECULE 172217 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.0663 -1.1208 2.2486 Cl 1 noname -0.0717 2 C1 4.3972 -1.0476 2.4825 C.2 1 noname 0.0312 3 C2 3.8280 -0.4146 3.6344 C.2 1 noname 0.0216 4 C3 3.4871 -1.6121 1.5444 C.2 1 noname 0.0006 5 C4 4.6298 0.3361 4.6209 C.2 1 noname 0.0245 6 C5 2.4345 -0.4056 3.9233 C.2 1 noname -0.0049 7 C6 2.0384 -1.5575 1.7462 C.2 1 noname -0.0152 8 O1 4.3077 0.3441 5.8287 O.2 1 noname -0.2930 9 N1 5.8118 1.0727 4.1583 N.3 1 noname -0.0647 10 C7 1.5546 -0.9775 2.9690 C.2 1 noname -0.0294 11 C8 1.0713 -2.0442 0.7418 C.2 1 noname -0.0053 12 C9 6.7293 1.4979 5.2358 C.3 1 noname 0.0189 13 C10 5.8588 1.9171 2.9294 C.3 1 noname 0.0189 14 C11 -0.2952 -2.4838 0.9972 C.2 1 noname 0.0140 15 C12 1.5506 -2.0694 -0.6103 C.2 1 noname -0.0210 16 C13 8.1072 1.0318 4.7059 C.3 1 noname 0.0116 17 C14 7.2229 1.5290 2.2856 C.3 1 noname 0.0116 18 C15 -0.9571 -2.4940 2.1407 C.1 1 noname -0.0194 19 C16 -1.0780 -2.9856 -0.0693 C.2 1 noname 0.0216 20 C17 0.7329 -2.5707 -1.6492 C.2 1 noname -0.0093 21 N2 8.3573 1.4260 3.2711 N.3 1 noname -0.3009 22 C18 -1.6049 -2.5147 3.1589 C.1 1 noname -0.0287 23 N3 -0.5251 -3.0084 -1.3191 N.2 1 noname -0.2588 24 C19 -2.4379 -3.4655 0.1588 C.3 1 noname 0.0440 25 C20 9.4139 0.5846 2.7116 C.3 1 noname -0.0045 26 C21 -2.3029 -2.5322 4.2961 C.2 1 noname -0.0258 27 C22 -2.5340 -4.9377 -0.2466 C.3 1 noname -0.0597 28 C23 10.6976 0.7710 3.5229 C.3 1 noname -0.0524 29 C24 -1.7655 -1.9178 5.4703 C.2 1 noname 0.0129 30 C25 -3.5896 -3.1606 4.3800 C.2 1 noname -0.0244 31 N4 -2.5286 -1.9684 6.6239 N.2 1 noname -0.2633 32 C26 -4.3595 -3.2010 5.5803 C.2 1 noname -0.0315 33 C27 -3.7660 -2.5706 6.7103 C.2 1 noname 0.0172 34 N5 -4.4216 -2.5623 7.8789 N.3 1 noname -0.1209 35 H1 3.9050 -2.0924 0.6597 H 1 noname 0.0644 36 H2 2.0524 0.0264 4.8482 H 1 noname 0.0631 37 H3 0.4852 -0.9710 3.1796 H 1 noname 0.0629 38 H4 6.7138 2.5872 5.2698 H 1 noname 0.0449 39 H5 6.4798 0.9212 6.1265 H 1 noname 0.0449 40 H6 5.0545 1.5847 2.2731 H 1 noname 0.0449 41 H7 5.9060 2.9580 3.2494 H 1 noname 0.0449 42 H8 2.5486 -1.7031 -0.8513 H 1 noname 0.0645 43 H9 8.8585 1.5643 5.2891 H 1 noname 0.0444 44 H10 8.0866 -0.0580 4.7089 H 1 noname 0.0444 45 H11 7.1003 0.5224 1.8859 H 1 noname 0.0444 46 H12 7.4955 2.3495 1.6219 H 1 noname 0.0444 47 H13 1.0663 -2.6187 -2.6858 H 1 noname 0.0839 48 H14 -2.5990 -3.4093 1.2354 H 1 noname 0.0329 49 H15 -3.0744 -2.8955 -0.5180 H 1 noname 0.0329 50 H16 9.0835 -0.4447 2.8510 H 1 noname 0.0427 51 H17 9.6012 0.9656 1.7077 H 1 noname 0.0427 52 H18 -2.5745 -5.5590 0.6481 H 1 noname 0.0234 53 H19 -3.4360 -5.0935 -0.8383 H 1 noname 0.0234 54 H20 -1.6598 -5.2094 -0.8383 H 1 noname 0.0234 55 H21 10.4632 0.7370 4.5868 H 1 noname 0.0243 56 H22 11.4000 -0.0262 3.2799 H 1 noname 0.0243 57 H23 11.1442 1.7352 3.2799 H 1 noname 0.0243 58 H24 -0.7951 -1.4216 5.4856 H 1 noname 0.0853 59 H25 -4.0026 -3.6306 3.4874 H 1 noname 0.0637 60 H26 -5.3364 -3.6817 5.6308 H 1 noname 0.0656 61 H27 -3.9059 -2.5591 8.7473 H 1 noname 0.1257 62 H28 -5.4316 -2.5591 7.8914 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 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1