@MOLECULE 125487 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.2244 -3.4158 -0.8259 Cl 1 noname -0.0822 2 C1 7.3786 -1.9675 -1.0074 C.2 1 noname 0.0061 3 C2 6.3998 -1.6141 -0.0860 C.2 1 noname 0.0269 4 C3 7.6606 -1.1276 -2.0785 C.2 1 noname -0.0023 5 C4 5.7030 -0.4207 -0.2355 C.2 1 noname 0.0072 6 C5 6.9637 0.0658 -2.2281 C.2 1 noname -0.0323 7 C6 4.7242 -0.0673 0.6859 C.2 1 noname 0.0913 8 C7 5.9849 0.4192 -1.3066 C.2 1 noname -0.0023 9 O1 4.4706 -0.8226 1.6491 O.2 1 noname -0.2575 10 O2 4.0474 1.0918 0.5407 O.3 1 noname -0.1995 11 C8 3.0474 1.4528 1.4820 C.3 1 noname 0.1222 12 C9 1.7546 1.5972 0.7934 C.2 1 noname -0.0219 13 C10 3.4245 2.7804 2.1426 C.3 1 noname 0.0902 14 C11 1.0714 2.8199 0.8144 C.2 1 noname 0.0224 15 C12 1.1733 0.5323 0.1045 C.2 1 noname 0.0080 16 O3 4.6717 2.6411 2.8070 O.3 1 noname -0.3872 17 C13 2.3471 3.1694 3.1569 C.3 1 noname -0.0334 18 C14 3.5350 3.8689 1.0732 C.3 1 noname -0.0334 19 N1 -0.1269 2.9257 0.1668 N.2 1 noname -0.2440 20 C15 -0.0809 0.6140 -0.5831 C.2 1 noname 0.0147 21 C16 -0.7398 1.9108 -0.5234 C.2 1 noname 0.0637 22 C17 -0.4650 -0.6064 -1.2118 C.2 1 noname 0.0827 23 N2 -1.9101 2.5220 -0.9853 N.3 1 noname 0.0154 24 N3 -1.6308 -0.7181 -1.9139 N.2 1 noname -0.2171 25 N4 0.3382 -1.7291 -1.1308 N.2 1 noname -0.2385 26 C18 -3.0863 2.4365 -1.6846 C.2 1 noname 0.0044 27 C19 -2.0048 -1.8812 -2.5176 C.2 1 noname 0.0964 28 C20 -0.0026 -2.8993 -1.7179 C.2 1 noname 0.0686 29 C21 -3.9337 3.5994 -1.7774 C.2 1 noname 0.0025 30 C22 -3.5431 1.2589 -2.3404 C.2 1 noname 0.0228 31 N5 -1.1798 -2.9582 -2.4088 N.2 1 noname -0.2273 32 N6 -3.1549 -1.9625 -3.2006 N.3 1 noname -0.0771 33 C23 0.8652 -4.0689 -1.6158 C.3 1 noname 0.0696 34 N7 -5.1148 3.4880 -2.4881 N.2 1 noname -0.2146 35 C24 -4.7539 1.1384 -3.0712 C.2 1 noname 0.0783 36 C25 -5.5299 2.3295 -3.1137 C.2 1 noname 0.0787 37 F1 -5.1220 0.0339 -3.6518 F 1 noname -0.1465 38 O4 -6.7024 2.3272 -3.7829 O.3 1 noname -0.2346 39 C26 -7.7500 1.9516 -2.9010 C.3 1 noname 0.0441 40 H1 6.1787 -2.2727 0.7539 H 1 noname 0.0646 41 H2 8.4282 -1.4047 -2.8011 H 1 noname 0.0638 42 H3 7.1848 0.7244 -3.0679 H 1 noname 0.0623 43 H4 5.4385 1.3550 -1.4239 H 1 noname 0.0631 44 H5 2.9853 0.6329 2.1975 H 1 noname 0.0692 45 H6 1.4725 3.6894 1.3350 H 1 noname 0.0843 46 H7 1.7250 -0.4077 0.1035 H 1 noname 0.0635 47 H8 4.5320 2.6567 3.7566 H 1 noname 0.2109 48 H9 2.7320 3.0304 4.1672 H 1 noname 0.0260 49 H10 2.0731 4.2145 3.0131 H 1 noname 0.0260 50 H11 1.4686 2.5404 3.0131 H 1 noname 0.0260 51 H12 3.6338 4.8421 1.5542 H 1 noname 0.0260 52 H13 4.4104 3.6802 0.4518 H 1 noname 0.0260 53 H14 2.6395 3.8600 0.4518 H 1 noname 0.0260 54 H15 -1.9019 3.4781 -0.6597 H 1 noname 0.1358 55 H16 -3.6838 4.5540 -1.3144 H 1 noname 0.0857 56 H17 -2.9113 0.3729 -2.2777 H 1 noname 0.0672 57 H18 -3.6499 -1.1206 -3.4579 H 1 noname 0.1273 58 H19 -3.5267 -2.8656 -3.4579 H 1 noname 0.1273 59 H20 1.0384 -4.3023 -0.5653 H 1 noname 0.0312 60 H21 0.3878 -4.9191 -2.1030 H 1 noname 0.0312 61 H22 1.8173 -3.8586 -2.1030 H 1 noname 0.0312 62 H23 -7.4173 2.0709 -1.8699 H 1 noname 0.0535 63 H24 -8.6188 2.5855 -3.0781 H 1 noname 0.0535 64 H25 -8.0180 0.9100 -3.0781 H 1 noname 0.0535 @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 2 10 7 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 15 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 26 30 1 32 27 31 2 33 27 32 1 34 28 33 1 35 28 31 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 37 1 40 35 36 1 41 36 38 1 42 38 39 1 43 3 40 1 44 4 41 1 45 6 42 1 46 8 43 1 47 11 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 18 53 1 57 23 54 1 58 29 55 1 59 30 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 39 62 1 66 39 63 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1