@MOLECULE 116190 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8284 0.6597 -1.2458 Cl 1 noname -0.0713 2 C1 1.5014 0.8333 -0.2186 C.2 1 noname 0.0351 3 C2 1.3669 1.9700 0.6353 C.2 1 noname 0.0289 4 C3 0.4716 -0.1467 -0.1683 C.2 1 noname 0.0134 5 C4 2.3204 3.0877 0.5179 C.2 1 noname 0.0264 6 C5 0.2865 2.1674 1.5463 C.2 1 noname -0.0009 7 C6 -0.6506 0.0069 0.7174 C.2 1 noname -0.0048 8 O1 3.3034 3.1851 1.2838 O.2 1 noname -0.2927 9 N1 2.0672 4.0999 -0.5517 N.3 1 noname -0.0626 10 C7 -0.7319 1.1787 1.5739 C.2 1 noname -0.0162 11 C8 -1.7018 -0.9886 0.7788 C.2 1 noname 0.0475 12 C9 2.9336 5.2957 -0.2916 C.3 1 noname 0.0274 13 C10 0.6278 4.3326 -0.9958 C.3 1 noname 0.0192 14 N2 -2.9284 -0.5031 1.1694 N.2 1 noname -0.2227 15 C11 -1.5771 -2.4007 0.5081 C.2 1 noname 0.0402 16 C12 2.2062 6.4039 0.5425 C.3 1 noname 0.0138 17 C13 3.3884 5.9218 -1.6264 C.3 1 noname -0.0478 18 C14 0.0329 5.7184 -0.6203 C.3 1 noname 0.0113 19 C15 -4.0410 -1.2686 1.3581 C.2 1 noname 0.0454 20 C16 -0.5091 -3.0790 0.1146 C.1 1 noname -0.0101 21 C17 -2.7363 -3.1725 0.7138 C.2 1 noname 0.0369 22 N3 0.7093 6.3206 0.5592 N.3 1 noname -0.3034 23 N4 -3.9035 -2.6054 1.1254 N.2 1 noname -0.2313 24 C18 0.4418 -3.7276 -0.2486 C.1 1 noname -0.0269 25 C19 -2.6857 -4.6129 0.4805 C.3 1 noname 0.0467 26 C20 0.1502 7.6466 0.8172 C.3 1 noname -0.0132 27 C21 1.5021 -4.4274 -0.6504 C.2 1 noname -0.0258 28 C22 -3.0310 -5.3516 1.7751 C.3 1 noname -0.0597 29 C23 2.6948 -3.7501 -1.0554 C.2 1 noname 0.0129 30 C24 1.4817 -5.8621 -0.6860 C.2 1 noname -0.0243 31 N5 3.7654 -4.5245 -1.4605 N.2 1 noname -0.2633 32 C25 2.5990 -6.6413 -1.1079 C.2 1 noname -0.0315 33 C26 3.7526 -5.9050 -1.4974 C.2 1 noname 0.0173 34 N6 4.8459 -6.5627 -1.9071 N.3 1 noname -0.1209 35 H1 0.5429 -1.0222 -0.8136 H 1 noname 0.0645 36 H2 0.2409 3.0407 2.1969 H 1 noname 0.0631 37 H3 -1.5744 1.3191 2.2511 H 1 noname 0.0629 38 H4 3.7773 4.8970 0.2717 H 1 noname 0.0482 39 H5 0.6582 4.3057 -2.0850 H 1 noname 0.0449 40 H6 0.0387 3.5965 -0.4487 H 1 noname 0.0449 41 H7 2.5016 6.2499 1.5804 H 1 noname 0.0446 42 H8 2.4232 7.3512 0.0489 H 1 noname 0.0446 43 H9 3.6300 5.1300 -2.3354 H 1 noname 0.0247 44 H10 2.5858 6.5388 -2.0304 H 1 noname 0.0247 45 H11 4.2707 6.5388 -1.4563 H 1 noname 0.0247 46 H12 0.2460 6.3920 -1.4504 H 1 noname 0.0443 47 H13 -0.9972 5.5486 -0.3070 H 1 noname 0.0443 48 H14 -4.9888 -0.8355 1.6777 H 1 noname 0.1061 49 H15 -3.4737 -4.8275 -0.2413 H 1 noname 0.0329 50 H16 -1.6477 -4.8410 0.2381 H 1 noname 0.0329 51 H17 0.0818 7.8090 1.8929 H 1 noname 0.0394 52 H18 0.7962 8.4054 0.3756 H 1 noname 0.0394 53 H19 -0.8440 7.7139 0.3756 H 1 noname 0.0394 54 H20 -2.9851 -6.4270 1.6030 H 1 noname 0.0234 55 H21 -2.3171 -5.0771 2.5516 H 1 noname 0.0234 56 H22 -4.0369 -5.0771 2.0928 H 1 noname 0.0234 57 H23 2.7861 -2.6639 -1.0553 H 1 noname 0.0853 58 H24 0.5756 -6.3841 -0.3784 H 1 noname 0.0637 59 H25 2.5729 -7.7308 -1.1313 H 1 noname 0.0656 60 H26 4.8070 -7.5600 -2.0615 H 1 noname 0.1257 61 H27 5.7088 -6.0610 -2.0615 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 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 2 22 16 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 2 32 27 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 13 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1