@MOLECULE 116090 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2501 -1.4311 3.3883 Cl 1 noname -0.0687 2 C1 1.7307 -0.7048 3.2889 C.2 1 noname 0.0473 3 C2 1.3411 0.3136 4.2137 C.2 1 noname 0.0742 4 C3 0.7986 -1.0895 2.2796 C.2 1 noname 0.0075 5 C4 0.0885 0.9968 4.1467 C.2 1 noname 0.0751 6 C5 2.2206 0.5132 5.3837 C.2 1 noname 0.0431 7 C6 -0.4986 -0.4741 2.1888 C.2 1 noname 0.0075 8 F1 -0.2087 1.9497 4.9812 F 1 noname -0.1556 9 C7 -0.8206 0.5925 3.1302 C.2 1 noname 0.0318 10 O1 2.2598 -0.3758 6.2615 O.2 1 noname -0.2889 11 N1 3.0588 1.7230 5.5609 N.3 1 noname -0.0565 12 C8 -1.4910 -0.8741 1.1819 C.2 1 noname 0.0477 13 C9 4.1616 1.3727 6.5204 C.3 1 noname 0.0802 14 C10 2.3072 2.9996 5.8476 C.3 1 noname 0.0199 15 N2 -2.6486 -0.1266 1.2159 N.2 1 noname -0.2217 16 C11 -1.4085 -1.9173 0.1786 C.2 1 noname 0.0411 17 C12 3.7798 1.5916 8.0200 C.2 1 noname 0.0488 18 C13 2.0311 3.2636 7.3618 C.3 1 noname 0.0188 19 C14 -3.7170 -0.2719 0.3853 C.2 1 noname 0.0455 20 C15 -0.4223 -2.7704 -0.0644 C.1 1 noname -0.0100 21 C16 -2.5245 -2.0551 -0.6749 C.2 1 noname 0.0371 22 O2 3.8990 0.7484 8.9351 O.2 1 noname -0.2904 23 N3 3.2502 2.9736 8.1743 N.3 1 noname -0.0667 24 N4 -3.6191 -1.2513 -0.5560 N.2 1 noname -0.2304 25 C17 0.4545 -3.5602 -0.3175 C.1 1 noname -0.0269 26 C18 -2.5059 -3.0840 -1.7106 C.3 1 noname 0.0467 27 C19 3.8500 3.9307 9.0182 C.3 1 noname -0.0057 28 C20 1.4339 -4.4196 -0.5786 C.2 1 noname -0.0258 29 C21 -3.6681 -4.0536 -1.4872 C.3 1 noname -0.0597 30 C22 2.6821 -4.3100 0.1108 C.2 1 noname 0.0129 31 C23 1.2688 -5.4678 -1.5445 C.2 1 noname -0.0243 32 N5 3.6664 -5.2295 -0.1967 N.2 1 noname -0.2633 33 C24 2.2999 -6.4060 -1.8455 C.2 1 noname -0.0315 34 C25 3.5164 -6.2415 -1.1249 C.2 1 noname 0.0173 35 N6 4.5341 -7.0834 -1.3509 N.3 1 noname -0.1209 36 H1 1.0816 -1.8648 1.5677 H 1 noname 0.0645 37 H2 -1.7791 1.1083 3.0718 H 1 noname 0.0660 38 H3 4.3210 0.3020 6.3922 H 1 noname 0.0532 39 H4 4.9660 2.0738 6.2978 H 1 noname 0.0532 40 H5 2.9690 3.7982 5.5125 H 1 noname 0.0449 41 H6 1.3332 2.8655 5.3770 H 1 noname 0.0449 42 H7 1.8459 4.3316 7.4768 H 1 noname 0.0449 43 H8 1.2809 2.5423 7.6858 H 1 noname 0.0449 44 H9 -4.6010 0.3603 0.4692 H 1 noname 0.1061 45 H10 -2.6865 -2.5650 -2.6520 H 1 noname 0.0329 46 H11 -1.5802 -3.6404 -1.5639 H 1 noname 0.0329 47 H12 3.6780 3.6562 10.0589 H 1 noname 0.0399 48 H13 4.9220 3.9653 8.8240 H 1 noname 0.0399 49 H14 3.4138 4.9106 8.8240 H 1 noname 0.0399 50 H15 -3.8289 -4.1877 -0.4175 H 1 noname 0.0234 51 H16 -4.5719 -3.6486 -1.9425 H 1 noname 0.0234 52 H17 -3.4316 -5.0153 -1.9425 H 1 noname 0.0234 53 H18 2.8795 -3.5402 0.8568 H 1 noname 0.0853 54 H19 0.3191 -5.5552 -2.0722 H 1 noname 0.0637 55 H20 2.1665 -7.1996 -2.5808 H 1 noname 0.0656 56 H21 4.3601 -8.0747 -1.4361 H 1 noname 0.1257 57 H22 5.4751 -6.7267 -1.4361 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