@MOLECULE 116054 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4908 -0.9383 2.6883 Cl 1 noname -0.0699 2 C1 1.8604 -0.6319 2.9948 C.2 1 noname 0.0426 3 C2 1.4388 -0.0815 4.2378 C.2 1 noname 0.0570 4 C3 0.8683 -0.9150 2.0219 C.2 1 noname 0.0130 5 C4 0.0662 0.1631 4.5705 C.2 1 noname 0.0426 6 C5 2.5208 0.2234 5.1919 C.2 1 noname 0.0342 7 C6 -0.5177 -0.6646 2.2863 C.2 1 noname 0.0026 8 Cl2 -0.3714 0.7689 6.0830 Cl 1 noname -0.0699 9 C7 -0.9173 -0.1241 3.5769 C.2 1 noname 0.0130 10 O1 3.0143 -0.7008 5.8738 O.2 1 noname -0.2911 11 N1 3.0410 1.6186 5.3608 N.3 1 noname -0.0647 12 C8 -1.4946 -0.9259 1.2473 C.2 1 noname 0.0476 13 C9 3.3249 1.8973 6.8008 C.3 1 noname 0.0088 14 C10 2.3893 2.7783 4.6598 C.3 1 noname 0.0088 15 N2 -2.6061 -0.1202 1.2932 N.2 1 noname -0.2221 16 C11 -1.4011 -1.9145 0.1978 C.2 1 noname 0.0407 17 C12 2.0218 2.1928 7.6090 C.3 1 noname -0.0110 18 C13 1.0713 3.2673 5.3390 C.3 1 noname -0.0110 19 C14 -3.6516 -0.2018 0.4192 C.2 1 noname 0.0454 20 C15 -0.4308 -2.7839 -0.0454 C.1 1 noname -0.0101 21 C16 -2.4913 -1.9822 -0.6868 C.2 1 noname 0.0370 22 C17 1.1492 3.2749 6.9002 C.3 1 noname 0.0645 23 N3 -3.5607 -1.1500 -0.5576 N.2 1 noname -0.2308 24 C18 0.4319 -3.5884 -0.3002 C.1 1 noname -0.0269 25 C19 -2.4763 -2.9650 -1.7662 C.3 1 noname 0.0467 26 O2 1.5384 4.5648 7.3485 O.3 1 noname -0.3899 27 C20 -0.2772 3.1511 7.4395 C.3 1 noname -0.0360 28 C21 1.3918 -4.4708 -0.5666 C.2 1 noname -0.0258 29 C22 -3.6730 -3.9064 -1.6155 C.3 1 noname -0.0597 30 C23 2.6386 -4.4026 0.1300 C.2 1 noname 0.0129 31 C24 1.2064 -5.5045 -1.5448 C.2 1 noname -0.0243 32 N4 3.5996 -5.3444 -0.1833 N.2 1 noname -0.2633 33 C25 2.2130 -6.4665 -1.8519 C.2 1 noname -0.0315 34 C26 3.4288 -6.3421 -1.1234 C.2 1 noname 0.0173 35 N5 4.4255 -7.2077 -1.3533 N.3 1 noname -0.1209 36 H1 1.1741 -1.3291 1.0611 H 1 noname 0.0645 37 H2 -1.9663 0.0681 3.8021 H 1 noname 0.0645 38 H3 3.7438 0.9726 7.1976 H 1 noname 0.0436 39 H4 3.9186 2.8114 6.8072 H 1 noname 0.0436 40 H5 3.1034 3.5977 4.7422 H 1 noname 0.0436 41 H6 2.1093 2.3960 3.6782 H 1 noname 0.0436 42 H7 1.4380 1.2724 7.5991 H 1 noname 0.0309 43 H8 2.3393 2.6267 8.5571 H 1 noname 0.0309 44 H9 0.9481 4.3080 5.0393 H 1 noname 0.0309 45 H10 0.3100 2.5316 5.0798 H 1 noname 0.0309 46 H11 -4.5161 0.4574 0.4973 H 1 noname 0.1061 47 H12 -2.6159 -2.4002 -2.6879 H 1 noname 0.0329 48 H13 -1.5721 -3.5561 -1.6209 H 1 noname 0.0329 49 H14 1.5436 4.5820 8.3083 H 1 noname 0.2108 50 H15 -0.2551 3.1531 8.5293 H 1 noname 0.0259 51 H16 -0.8733 3.9928 7.0868 H 1 noname 0.0259 52 H17 -0.7195 2.2195 7.0868 H 1 noname 0.0259 53 H18 -3.8776 -4.0674 -0.5570 H 1 noname 0.0234 54 H19 -4.5472 -3.4618 -2.0910 H 1 noname 0.0234 55 H20 -3.4467 -4.8608 -2.0910 H 1 noname 0.0234 56 H21 2.8525 -3.6467 0.8857 H 1 noname 0.0853 57 H22 0.2578 -5.5616 -2.0788 H 1 noname 0.0637 58 H23 2.0626 -7.2480 -2.5968 H 1 noname 0.0656 59 H24 4.2276 -8.1943 -1.4399 H 1 noname 0.1257 60 H25 5.3747 -6.8735 -1.4399 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 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 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 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 35 59 1 63 35 60 1 @SUBSTRUCTURE 1 noname 1