@MOLECULE 67171867 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8008 -2.7283 -1.2368 Cl 1 noname -0.0706 2 O1 5.0755 2.5672 -3.1597 O.2 1 noname -0.2834 3 O2 10.9184 2.3516 -0.0091 O.3 1 noname -0.3872 4 N1 1.9825 1.8030 0.3025 N.3 1 noname -0.0278 5 N2 5.0102 0.7754 -1.5838 N.3 1 noname -0.0639 6 N3 1.0952 0.8625 0.3157 N.2 1 noname -0.3041 7 N4 9.0892 2.6598 -2.3490 N.3 1 noname 0.0052 8 N5 7.8696 2.7830 -2.7531 N.2 1 noname -0.2604 9 N6 -5.7942 -2.1781 0.5803 N.1 1 noname -0.1819 10 C1 3.5715 0.9745 -1.4067 C.3 1 noname 0.0293 11 C2 3.3497 1.5292 0.0241 C.3 1 noname 0.0495 12 C3 3.0565 -0.4424 -1.6649 C.3 1 noname -0.0477 13 C4 1.4399 3.0125 0.5082 C.2 1 noname -0.0698 14 C5 5.6756 1.8153 -2.3616 C.2 1 noname 0.0483 15 C6 -0.1145 1.3973 0.4837 C.2 1 noname 0.0321 16 C7 7.1090 1.8893 -2.1147 C.2 1 noname 0.0618 17 C8 0.0753 2.7786 0.6189 C.2 1 noname 0.0068 18 C9 9.1782 1.6803 -1.4414 C.2 1 noname -0.0426 19 C10 10.3925 1.2593 -0.7486 C.3 1 noname 0.0906 20 C11 7.9153 1.1364 -1.2752 C.2 1 noname 0.0348 21 C12 -1.3167 0.6182 0.5031 C.2 1 noname -0.0102 22 C13 11.4279 0.7912 -1.7731 C.3 1 noname -0.0334 23 C14 -1.4384 -0.5714 -0.2996 C.2 1 noname 0.0120 24 C15 -2.4052 1.0189 1.3433 C.2 1 noname -0.0180 25 C16 -2.6451 -1.3416 -0.2888 C.2 1 noname 0.0361 26 C17 -3.6194 0.2656 1.3775 C.2 1 noname -0.0011 27 C18 -3.7179 -0.8968 0.5538 C.2 1 noname 0.0338 28 C19 -4.8173 -1.5753 0.5678 C.1 1 noname 0.0715 29 H1 3.0934 1.6493 -2.1240 H 1 noname 0.0483 30 H2 3.7334 0.8161 0.7537 H 1 noname 0.0506 31 H3 3.8753 2.4828 0.0746 H 1 noname 0.0506 32 H4 5.4834 0.0137 -1.2140 H 1 noname 0.1317 33 H5 1.9710 -0.4579 -1.5671 H 1 noname 0.0247 34 H6 3.3351 -0.7523 -2.6721 H 1 noname 0.0247 35 H7 3.4965 -1.1267 -0.9395 H 1 noname 0.0247 36 H8 1.9238 3.9082 0.5699 H 1 noname 0.0809 37 H9 -0.6504 3.4793 0.7700 H 1 noname 0.0660 38 H10 10.1576 0.4401 -0.0691 H 1 noname 0.0662 39 H11 7.6413 0.3600 -0.6732 H 1 noname 0.0665 40 H12 9.8337 3.1992 -2.6584 H 1 noname 0.1751 41 H13 11.0242 -0.0472 -2.3407 H 1 noname 0.0261 42 H14 11.6628 1.6105 -2.4526 H 1 noname 0.0261 43 H15 12.3345 0.4769 -1.2559 H 1 noname 0.0261 44 H16 -0.6558 -0.8685 -0.8825 H 1 noname 0.0645 45 H17 -2.3128 1.8521 1.9243 H 1 noname 0.0630 46 H18 -4.3954 0.5508 1.9748 H 1 noname 0.0637 47 H19 10.2552 2.6514 0.6471 H 1 noname 0.2109 @BOND 1 1 25 1 2 2 14 2 3 3 19 1 4 3 47 1 5 4 6 1 6 4 11 1 7 4 13 1 8 10 5 1 9 5 14 1 10 5 32 1 11 6 15 2 12 7 8 1 13 7 18 1 14 7 40 1 15 8 16 2 16 9 28 3 17 10 11 1 18 10 12 1 19 10 29 1 20 11 30 1 21 11 31 1 22 12 33 1 23 12 34 1 24 12 35 1 25 13 17 2 26 13 36 1 27 14 16 1 28 15 17 1 29 15 21 1 30 16 20 1 31 17 37 1 32 18 19 1 33 18 20 2 34 19 22 1 35 19 38 1 36 20 39 1 37 21 23 2 38 21 24 1 39 22 41 1 40 22 42 1 41 22 43 1 42 23 25 1 43 23 44 1 44 24 26 2 45 24 45 1 46 25 27 2 47 26 27 1 48 26 46 1 49 27 28 1 @SUBSTRUCTURE 1 noname 1