@MOLECULE 100551 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -13.6739 -4.6340 -0.2803 Cl 1 noname -0.0804 2 C1 -12.1922 -3.8841 -0.0073 C.2 1 noname 0.0069 3 C2 -11.7308 -2.9090 -0.9331 C.2 1 noname -0.0049 4 C3 -11.4545 -4.2815 1.1315 C.2 1 noname -0.0179 5 C4 -10.4471 -2.2882 -0.7479 C.2 1 noname 0.0096 6 C5 -10.2048 -3.6871 1.3780 C.2 1 noname -0.0064 7 N1 -9.9049 -1.3556 -1.6710 N.3 1 noname 0.0881 8 C6 -9.7210 -2.7013 0.4432 C.2 1 noname -0.0048 9 C7 -8.6235 -0.8236 -1.4415 C.2 1 noname 0.0787 10 C8 -10.6237 -1.0490 -2.8784 C.2 1 noname -0.0422 11 C9 -8.4710 -2.1060 0.7233 C.2 1 noname 0.0823 12 C10 -7.9352 -1.1719 -0.2109 C.2 1 noname 0.0839 13 C11 -7.8842 -0.0254 -2.4312 C.2 1 noname 0.1065 14 C12 -11.1804 0.2699 -3.1155 C.2 1 noname -0.0489 15 C13 -10.7754 -2.0518 -3.9206 C.2 1 noname -0.0489 16 O1 -7.8506 -2.4232 1.7887 O.2 1 noname -0.2952 17 C14 -6.5909 -0.6478 0.1914 C.3 1 noname 0.0328 18 O2 -6.6460 -0.1979 -2.5339 O.2 1 noname -0.2557 19 O3 -8.4045 0.9334 -3.2909 O.3 1 noname -0.2082 20 C15 -11.8348 0.5941 -4.3504 C.2 1 noname -0.0594 21 C16 -11.5038 -1.7727 -5.1219 C.2 1 noname -0.0594 22 N2 -6.6882 0.6563 0.7378 N.3 1 noname -0.0746 23 C17 -8.0402 1.2283 -4.6622 C.3 1 noname 0.0457 24 C18 -11.9844 -0.4370 -5.3255 C.2 1 noname -0.0622 25 C19 -5.6827 1.5230 1.0685 C.2 1 noname 0.0142 26 O4 -4.4963 1.1853 0.8273 O.2 1 noname -0.2959 27 C20 -5.9596 2.7731 1.7197 C.2 1 noname -0.0002 28 C21 -4.8751 3.6214 2.1474 C.2 1 noname -0.0068 29 C22 -7.3222 3.1321 1.9994 C.2 1 noname -0.0068 30 C23 -5.1450 4.7734 2.9360 C.2 1 noname -0.0121 31 C24 -7.6052 4.2810 2.7821 C.2 1 noname -0.0121 32 C25 -6.5085 5.0608 3.2777 C.2 1 noname -0.0054 33 C26 -6.7939 6.0910 4.2087 C.2 1 noname 0.0140 34 N3 -7.9939 6.6613 4.4207 N.2 1 noname -0.1664 35 N4 -5.9348 6.6027 5.1072 N.3 1 noname -0.0072 36 N5 -7.8925 7.4741 5.4173 N.2 1 noname -0.1702 37 C27 -6.6296 7.4587 5.8664 C.2 1 noname -0.0142 38 H1 -12.3590 -2.6383 -1.7818 H 1 noname 0.0644 39 H2 -11.8450 -5.0380 1.8120 H 1 noname 0.0638 40 H3 -9.6335 -3.9789 2.2593 H 1 noname 0.0631 41 H4 -11.1050 1.0377 -2.3455 H 1 noname 0.0629 42 H5 -10.3310 -3.0395 -3.7979 H 1 noname 0.0629 43 H6 -6.2271 -1.2754 1.0049 H 1 noname 0.0485 44 H7 -5.9997 -0.5367 -0.7175 H 1 noname 0.0485 45 H8 -12.2093 1.5994 -4.5430 H 1 noname 0.0622 46 H9 -11.6871 -2.5539 -5.8596 H 1 noname 0.0622 47 H10 -7.6119 1.0225 0.9186 H 1 noname 0.1317 48 H11 -7.8952 0.2961 -5.2081 H 1 noname 0.0536 49 H12 -8.8359 1.8053 -5.1334 H 1 noname 0.0536 50 H13 -7.1156 1.8053 -4.6764 H 1 noname 0.0536 51 H14 -12.4853 -0.1947 -6.2628 H 1 noname 0.0622 52 H15 -3.8458 3.3907 1.8731 H 1 noname 0.0630 53 H16 -8.1456 2.5297 1.6159 H 1 noname 0.0630 54 H17 -4.3308 5.4171 3.2688 H 1 noname 0.0630 55 H18 -8.6375 4.5572 2.9968 H 1 noname 0.0630 56 H19 -4.9525 6.3850 5.1953 H 1 noname 0.1553 57 H20 -6.2372 8.0394 6.7012 H 1 noname 0.1033 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 2 42 3 38 1 43 4 39 1 44 6 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 35 56 1 61 37 57 1 @SUBSTRUCTURE 1 noname 1