@MOLECULE DB06958 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.1747 -6.0406 0.2780 Cl 1 noname -0.0735 2 C1 -3.2762 -4.3556 0.2566 C.2 1 noname 0.0048 3 C2 -4.4105 -3.6651 0.7787 C.2 1 noname 0.0359 4 C3 -2.1866 -3.6544 -0.3087 C.2 1 noname 0.0047 5 O1 -5.4087 -4.3357 1.4030 O.3 1 noname -0.2761 6 C4 -4.5264 -2.2661 0.6857 C.2 1 noname 0.0102 7 C5 -2.2483 -2.2379 -0.3880 C.2 1 noname -0.0090 8 C6 -3.4420 -1.5764 0.0894 C.2 1 noname 0.0239 9 C7 -1.1399 -1.4817 -0.9386 C.2 1 noname -0.0965 10 O2 -3.6096 -0.2374 0.0090 O.3 1 noname -0.2799 11 N1 -1.2668 -0.1801 -1.2389 N.3 1 noname -0.0359 12 C8 0.2065 -1.7952 -1.2522 C.2 1 noname 0.0623 13 N2 -0.1690 0.3240 -1.6682 N.2 1 noname -0.2589 14 N3 0.8596 -2.9710 -1.0846 N.3 1 noname -0.1039 15 C9 0.8143 -0.5852 -1.6620 C.2 1 noname 0.0882 16 C10 0.5945 -4.0199 -2.0627 C.3 1 noname 0.0158 17 C11 1.8494 -3.0358 -0.0096 C.3 1 noname 0.0158 18 C12 2.1566 -0.1590 -1.9020 C.2 1 noname 0.0562 19 C13 1.7180 -5.0788 -2.1740 C.3 1 noname 0.0084 20 C14 2.9719 -4.0946 -0.2689 C.3 1 noname 0.0084 21 O3 2.4536 0.9194 -1.3241 O.2 1 noname -0.2817 22 N4 3.1618 -0.6706 -2.6580 N.3 1 noname -0.0657 23 N5 3.0061 -4.4898 -1.7187 N.3 1 noname -0.3141 24 C15 3.1456 -1.8083 -3.4708 C.3 1 noname 0.0002 25 C16 4.5163 -1.9858 -4.1271 C.3 1 noname -0.0522 26 H1 -1.3151 -4.1959 -0.6766 H 1 noname 0.0647 27 H2 -5.2982 -4.2615 2.3537 H 1 noname 0.2182 28 H3 -5.4090 -1.7445 1.0559 H 1 noname 0.0678 29 H4 -3.6559 0.1330 0.8934 H 1 noname 0.2182 30 H5 -2.1098 0.3690 -1.1502 H 1 noname 0.1755 31 H6 -0.2887 -4.5334 -1.6830 H 1 noname 0.0448 32 H7 0.5532 -3.4997 -3.0197 H 1 noname 0.0448 33 H8 2.3242 -2.0546 -0.0115 H 1 noname 0.0448 34 H9 1.2878 -3.3678 0.8637 H 1 noname 0.0448 35 H10 1.4854 -5.8768 -1.4689 H 1 noname 0.0441 36 H11 1.8479 -5.3069 -3.2319 H 1 noname 0.0441 37 H12 3.9268 -3.6073 -0.0717 H 1 noname 0.0441 38 H13 2.6972 -4.9966 0.2780 H 1 noname 0.0441 39 H14 4.0219 -0.1434 -2.6100 H 1 noname 0.1313 40 H15 3.8078 -4.3724 -2.3216 H 1 noname 0.1223 41 H16 2.9814 -2.6436 -2.7901 H 1 noname 0.0430 42 H17 2.4176 -1.5909 -4.2523 H 1 noname 0.0430 43 H18 5.2789 -2.0845 -3.3546 H 1 noname 0.0243 44 H19 4.5090 -2.8822 -4.7471 H 1 noname 0.0243 45 H20 4.7375 -1.1170 -4.7471 H 1 noname 0.0243 @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 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 23 1 26 22 24 1 27 24 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 10 29 1 32 11 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 22 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1