@MOLECULE 116104 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4345 -4.6677 5.7849 Cl 1 noname -0.0713 2 C1 0.3956 -3.3471 5.9346 C.2 1 noname 0.0352 3 C2 0.8331 -2.0056 5.7360 C.2 1 noname 0.0289 4 C3 -0.9761 -3.4932 6.2671 C.2 1 noname 0.0134 5 C4 2.2154 -1.9112 5.2521 C.2 1 noname 0.0272 6 C5 -0.0047 -0.8521 5.9100 C.2 1 noname -0.0008 7 C6 -1.8848 -2.3688 6.4075 C.2 1 noname -0.0047 8 O1 2.8595 -2.9628 5.0475 O.2 1 noname -0.2925 9 N1 2.8689 -0.6082 4.9993 N.3 1 noname -0.0601 10 C7 -1.3637 -1.0484 6.2376 C.2 1 noname -0.0162 11 C8 -3.2941 -2.5146 6.7322 C.2 1 noname 0.0475 12 C9 4.2156 -0.4695 5.5879 C.3 1 noname 0.0625 13 C10 2.2949 0.5624 4.2524 C.3 1 noname 0.0228 14 N2 -4.0765 -1.3645 6.8035 N.2 1 noname -0.2227 15 C11 -3.9542 -3.7618 7.0005 C.2 1 noname 0.0402 16 C12 4.0859 0.6870 6.4916 C.2 1 noname -0.0465 17 C13 2.2191 1.7887 5.2253 C.3 1 noname 0.0309 18 C14 -5.4013 -1.3718 7.1158 C.2 1 noname 0.0454 19 C15 -3.3906 -4.9317 6.9787 C.1 1 noname -0.0101 20 C16 -5.3259 -3.7490 7.3233 C.2 1 noname 0.0369 21 N3 4.7669 0.8636 7.6262 N.2 1 noname -0.2370 22 N4 3.1823 1.6803 6.3056 N.3 1 noname -0.0398 23 N5 -5.9971 -2.5676 7.3713 N.2 1 noname -0.2313 24 C17 -2.7317 -5.9244 6.9205 C.1 1 noname -0.0269 25 C18 -6.0239 -4.9999 7.6053 C.3 1 noname 0.0467 26 C19 4.2930 1.9925 8.1761 C.2 1 noname 0.0038 27 C20 3.2947 2.5142 7.3496 C.2 1 noname -0.0664 28 C21 -1.9887 -6.9985 6.8534 C.2 1 noname -0.0258 29 C22 -7.1653 -5.1842 6.6033 C.3 1 noname -0.0597 30 C23 2.5229 3.7322 7.5785 C.3 1 noname 0.0170 31 C24 -0.7437 -7.0772 7.5492 C.2 1 noname 0.0129 32 C25 -2.4871 -8.1102 6.1097 C.2 1 noname -0.0243 33 N6 -0.0818 -8.2817 7.4528 N.2 1 noname -0.2633 34 C26 -1.7770 -9.3354 6.0346 C.2 1 noname -0.0315 35 C27 -0.5393 -9.3802 6.7442 C.2 1 noname 0.0173 36 N7 0.1918 -10.5031 6.7244 N.3 1 noname -0.1209 37 H1 -1.3455 -4.5071 6.4205 H 1 noname 0.0645 38 H2 0.3858 0.1590 5.7948 H 1 noname 0.0631 39 H3 -2.0109 -0.1800 6.3596 H 1 noname 0.0629 40 H4 4.4094 -1.3521 6.1975 H 1 noname 0.0516 41 H5 4.9057 -0.1963 4.7896 H 1 noname 0.0516 42 H6 3.0127 0.8058 3.4690 H 1 noname 0.0452 43 H7 1.2741 0.2853 3.9893 H 1 noname 0.0452 44 H8 2.5242 2.6734 4.6664 H 1 noname 0.0486 45 H9 1.2457 1.7623 5.7150 H 1 noname 0.0486 46 H10 -5.9708 -0.4435 7.1603 H 1 noname 0.1061 47 H11 -5.2988 -5.7943 7.4281 H 1 noname 0.0329 48 H12 -6.4691 -4.8788 8.5928 H 1 noname 0.0329 49 H13 4.6517 2.4079 9.1178 H 1 noname 0.0856 50 H14 -8.1008 -5.3353 7.1419 H 1 noname 0.0234 51 H15 -7.2460 -4.2957 5.9770 H 1 noname 0.0234 52 H16 -6.9623 -6.0530 5.9770 H 1 noname 0.0234 53 H17 2.4170 3.8992 8.6504 H 1 noname 0.0293 54 H18 3.0394 4.5797 7.1280 H 1 noname 0.0293 55 H19 1.5359 3.6270 7.1280 H 1 noname 0.0293 56 H20 -0.3186 -6.2564 8.1267 H 1 noname 0.0853 57 H21 -3.4377 -8.0211 5.5837 H 1 noname 0.0637 58 H22 -2.1572 -10.1861 5.4691 H 1 noname 0.0656 59 H23 -0.2658 -11.4035 6.7169 H 1 noname 0.1257 60 H24 1.2003 -10.4490 6.7169 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 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 32 57 1 62 34 58 1 63 36 59 1 64 36 60 1 @SUBSTRUCTURE 1 noname 1