@MOLECULE 116046 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2501 -1.4309 3.3881 Cl 1 noname -0.0698 2 C1 1.7307 -0.7046 3.2888 C.2 1 noname 0.0428 3 C2 1.3410 0.3137 4.2136 C.2 1 noname 0.0571 4 C3 0.7986 -1.0894 2.2795 C.2 1 noname 0.0130 5 C4 0.0884 0.9968 4.1467 C.2 1 noname 0.0428 6 C5 2.2206 0.5133 5.3836 C.2 1 noname 0.0365 7 C6 -0.4987 -0.4741 2.1888 C.2 1 noname 0.0028 8 Cl2 -0.2970 2.2323 5.2288 Cl 1 noname -0.0698 9 C7 -0.8207 0.5925 3.1302 C.2 1 noname 0.0130 10 O1 2.2598 -0.3758 6.2614 O.2 1 noname -0.2905 11 N1 3.0586 1.7231 5.5609 N.3 1 noname -0.0578 12 C8 -1.4910 -0.8741 1.1818 C.2 1 noname 0.0476 13 C9 4.1616 1.3728 6.5203 C.3 1 noname 0.0802 14 C10 2.3070 2.9996 5.8476 C.3 1 noname 0.0199 15 N2 -2.6487 -0.1266 1.2159 N.2 1 noname -0.2221 16 C11 -1.4085 -1.9172 0.1785 C.2 1 noname 0.0407 17 C12 3.7797 1.5916 8.0200 C.2 1 noname 0.0488 18 C13 2.0309 3.2636 7.3618 C.3 1 noname 0.0188 19 C14 -3.7171 -0.2720 0.3853 C.2 1 noname 0.0454 20 C15 -0.4222 -2.7702 -0.0645 C.1 1 noname -0.0101 21 C16 -2.5245 -2.0551 -0.6750 C.2 1 noname 0.0370 22 O2 3.8990 0.7484 8.9350 O.2 1 noname -0.2904 23 N3 3.2500 2.9736 8.1743 N.3 1 noname -0.0667 24 N4 -3.6191 -1.2514 -0.5560 N.2 1 noname -0.2308 25 C17 0.4546 -3.5600 -0.3177 C.1 1 noname -0.0269 26 C18 -2.5059 -3.0839 -1.7108 C.3 1 noname 0.0467 27 C19 3.8498 3.9308 9.0182 C.3 1 noname -0.0057 28 C20 1.4340 -4.4193 -0.5789 C.2 1 noname -0.0258 29 C21 -3.6681 -4.0536 -1.4874 C.3 1 noname -0.0597 30 C22 2.6822 -4.3097 0.1105 C.2 1 noname 0.0129 31 C23 1.2689 -5.4675 -1.5448 C.2 1 noname -0.0243 32 N5 3.6666 -5.2291 -0.1971 N.2 1 noname -0.2633 33 C24 2.3001 -6.4056 -1.8459 C.2 1 noname -0.0315 34 C25 3.5166 -6.2411 -1.1253 C.2 1 noname 0.0173 35 N6 4.5344 -7.0829 -1.3514 N.3 1 noname -0.1209 36 H1 1.0816 -1.8647 1.5675 H 1 noname 0.0645 37 H2 -1.7792 1.1082 3.0718 H 1 noname 0.0645 38 H3 4.3209 0.3021 6.3921 H 1 noname 0.0532 39 H4 4.9658 2.0740 6.2978 H 1 noname 0.0532 40 H5 2.9687 3.7983 5.5126 H 1 noname 0.0449 41 H6 1.3330 2.8655 5.3770 H 1 noname 0.0449 42 H7 1.8456 4.3315 7.4769 H 1 noname 0.0449 43 H8 1.2808 2.5422 7.6859 H 1 noname 0.0449 44 H9 -4.6012 0.3601 0.4693 H 1 noname 0.1061 45 H10 -2.6865 -2.5649 -2.6521 H 1 noname 0.0329 46 H11 -1.5801 -3.6402 -1.5641 H 1 noname 0.0329 47 H12 3.6778 3.6562 10.0589 H 1 noname 0.0399 48 H13 4.9218 3.9654 8.8240 H 1 noname 0.0399 49 H14 3.4136 4.9106 8.8240 H 1 noname 0.0399 50 H15 -3.8288 -4.1878 -0.4177 H 1 noname 0.0234 51 H16 -4.5718 -3.6486 -1.9426 H 1 noname 0.0234 52 H17 -3.4315 -5.0153 -1.9426 H 1 noname 0.0234 53 H18 2.8796 -3.5399 0.8565 H 1 noname 0.0853 54 H19 0.3192 -5.5549 -2.0725 H 1 noname 0.0637 55 H20 2.1668 -7.1992 -2.5812 H 1 noname 0.0656 56 H21 4.3605 -8.0742 -1.4366 H 1 noname 0.1257 57 H22 5.4754 -6.7262 -1.4366 H 1 noname 0.1257 @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 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 2 23 17 23 1 24 18 23 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 23 27 1 30 25 28 1 31 26 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 29 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 33 55 1 59 35 56 1 60 35 57 1 @SUBSTRUCTURE 1 noname 1