@MOLECULE 125462 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5878 -6.9824 -4.0114 Cl 1 noname -0.0352 2 C1 1.4505 -5.4674 -3.2820 C.2 1 noname 0.0422 3 N1 2.5591 -4.6457 -3.2077 N.2 1 noname -0.2190 4 C2 0.1973 -5.0571 -2.7542 C.2 1 noname 0.0595 5 C3 2.5471 -3.3937 -2.6355 C.2 1 noname -0.0067 6 O1 -0.9011 -5.8398 -2.8111 O.3 1 noname -0.2608 7 C4 0.1801 -3.7641 -2.1615 C.2 1 noname 0.0005 8 C5 1.3170 -2.9128 -2.0876 C.2 1 noname 0.0114 9 C6 -1.6083 -5.5763 -4.0140 C.3 1 noname 0.0424 10 N2 1.3833 -1.6722 -1.5554 N.3 1 noname 0.0167 11 C7 0.7358 -0.6582 -0.8958 C.2 1 noname 0.0633 12 N3 1.7660 0.2088 -0.6614 N.2 1 noname -0.2455 13 C8 -0.5982 -0.3586 -0.3921 C.2 1 noname 0.0131 14 C9 1.6469 1.3794 0.0312 C.2 1 noname 0.0174 15 C10 -1.8433 -1.0847 -0.4021 C.2 1 noname 0.0827 16 C11 -0.7031 0.8847 0.2847 C.2 1 noname 0.0031 17 C12 0.3681 1.7473 0.4897 C.2 1 noname -0.0293 18 N4 -3.0080 -0.5719 0.1524 N.2 1 noname -0.2172 19 N5 -1.9117 -2.3262 -0.9431 N.2 1 noname -0.2386 20 C13 0.0616 3.0712 1.0472 C.3 1 noname 0.0253 21 C14 -4.1763 -1.2596 0.1622 C.2 1 noname 0.0964 22 C15 -3.0643 -3.0524 -0.9562 C.2 1 noname 0.0686 23 N6 -0.2509 4.0495 -0.0207 N.3 1 noname -0.2936 24 N7 -4.1801 -2.5036 -0.4022 N.2 1 noname -0.2274 25 N8 -5.2853 -0.7389 0.7050 N.3 1 noname -0.0771 26 C16 -3.1019 -4.3859 -1.5495 C.3 1 noname 0.0696 27 C17 -0.8443 5.2983 0.5611 C.3 1 noname 0.0213 28 C18 0.8161 4.2151 -1.0558 C.3 1 noname 0.0131 29 C19 -0.3898 6.6665 -0.1071 C.3 1 noname 0.0316 30 C20 -0.5606 5.3456 2.0638 C.3 1 noname -0.0482 31 C21 1.8064 5.3908 -0.7549 C.3 1 noname 0.0290 32 N9 1.0313 6.6708 -0.6054 N.3 1 noname 0.0112 33 S1 1.9621 7.8054 0.3144 S 1 noname -0.0612 34 O2 2.0402 7.3237 1.8276 O.2 1 noname -0.1932 35 O3 1.2704 9.2355 0.2484 O.2 1 noname -0.1932 36 C22 3.6244 7.9109 -0.3682 C.3 1 noname 0.0604 37 H1 3.4679 -2.8108 -2.6172 H 1 noname 0.0857 38 H2 -0.7586 -3.4048 -1.7397 H 1 noname 0.0668 39 H3 -1.8859 -6.5187 -4.4861 H 1 noname 0.0535 40 H4 -2.5081 -5.0040 -3.7885 H 1 noname 0.0535 41 H5 -0.9737 -5.0040 -4.6906 H 1 noname 0.0535 42 H6 2.3323 -1.3708 -1.7248 H 1 noname 0.1358 43 H7 2.5311 1.9914 0.2097 H 1 noname 0.0843 44 H8 -1.6720 1.1984 0.6732 H 1 noname 0.0635 45 H9 -0.8496 2.9508 1.6333 H 1 noname 0.0481 46 H10 0.9765 3.4183 1.5273 H 1 noname 0.0481 47 H11 -5.3314 0.2491 0.9096 H 1 noname 0.1273 48 H12 -6.0750 -1.3344 0.9096 H 1 noname 0.1273 49 H13 -3.1229 -5.1352 -0.7581 H 1 noname 0.0312 50 H14 -3.9949 -4.4840 -2.1666 H 1 noname 0.0312 51 H15 -2.2157 -4.5341 -2.1666 H 1 noname 0.0312 52 H16 -1.9072 5.1652 0.3594 H 1 noname 0.0478 53 H17 1.3983 3.2947 -1.0104 H 1 noname 0.0444 54 H18 0.2839 4.4788 -1.9697 H 1 noname 0.0444 55 H19 -0.9971 6.7960 -1.0030 H 1 noname 0.0461 56 H20 -0.4094 7.4219 0.6785 H 1 noname 0.0461 57 H21 -0.4873 4.3297 2.4519 H 1 noname 0.0247 58 H22 0.3783 5.8704 2.2399 H 1 noname 0.0247 59 H23 -1.3707 5.8704 2.5701 H 1 noname 0.0247 60 H24 2.2595 5.1968 0.2173 H 1 noname 0.0458 61 H25 2.4374 5.5207 -1.6341 H 1 noname 0.0458 62 H26 4.3488 7.9569 0.4449 H 1 noname 0.0440 63 H27 3.8218 7.0316 -0.9814 H 1 noname 0.0440 64 H28 3.7091 8.8080 -0.9814 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 27 23 1 30 23 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 5 37 1 41 7 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 14 43 1 47 16 44 1 48 20 45 1 49 20 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1