@MOLECULE 116052 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.6312 -2.3847 4.3577 Cl 1 noname -0.0699 2 C1 0.2405 -0.9917 3.4899 C.2 1 noname 0.0426 3 C2 -0.1271 0.2097 4.1585 C.2 1 noname 0.0570 4 C3 0.2683 -0.9823 2.0721 C.2 1 noname 0.0130 5 C4 -0.5075 1.4113 3.4758 C.2 1 noname 0.0426 6 C5 -0.1019 0.1448 5.6314 C.2 1 noname 0.0342 7 C6 -0.0738 0.1980 1.3348 C.2 1 noname 0.0026 8 Cl2 -0.9836 2.7870 4.3283 Cl 1 noname -0.0699 9 C7 -0.4690 1.4026 2.0491 C.2 1 noname 0.0130 10 O1 -1.0621 -0.3775 6.2378 O.2 1 noname -0.2911 11 N1 1.0514 0.6924 6.4162 N.3 1 noname -0.0648 12 C8 0.0117 0.1777 -0.1123 C.2 1 noname 0.0476 13 C9 0.5628 1.3721 7.6536 C.3 1 noname 0.0065 14 C10 2.1624 1.4448 5.7375 C.3 1 noname 0.0065 15 N2 0.3042 1.3919 -0.6839 N.2 1 noname -0.2221 16 C11 -0.1648 -0.9673 -0.9756 C.2 1 noname 0.0407 17 C12 -0.0180 2.7902 7.3533 C.3 1 noname -0.0343 18 C13 1.8001 2.9211 5.3817 C.3 1 noname -0.0343 19 C14 0.4212 1.6009 -2.0279 C.2 1 noname 0.0454 20 C15 -0.4397 -2.2225 -0.6508 C.1 1 noname -0.0101 21 C16 -0.0438 -0.7262 -2.3550 C.2 1 noname 0.0370 22 C17 0.9732 3.6384 6.4976 C.3 1 noname -0.0105 23 N3 0.2359 0.5165 -2.8348 N.2 1 noname -0.2308 24 C18 -0.6877 -3.3756 -0.3952 C.1 1 noname -0.0269 25 C19 -0.2217 -1.8313 -3.2924 C.3 1 noname 0.0467 26 C20 1.9217 4.4024 7.4236 C.3 1 noname 0.0622 27 C21 -0.9629 -4.6428 -0.0963 C.2 1 noname -0.0258 28 C22 -1.3855 -1.5182 -4.2350 C.3 1 noname -0.0597 29 O2 1.1692 5.2620 8.2671 O.3 1 noname -0.3900 30 C23 2.8937 5.2342 6.5845 C.3 1 noname -0.0361 31 C24 2.7088 3.4086 8.2801 C.3 1 noname -0.0361 32 C25 -0.9360 -5.0780 1.2654 C.2 1 noname 0.0129 33 C26 -1.2934 -5.5967 -1.1166 C.2 1 noname -0.0243 34 N4 -1.2321 -6.4033 1.5202 N.2 1 noname -0.2633 35 C27 -1.5957 -6.9603 -0.8301 C.2 1 noname -0.0315 36 C28 -1.5508 -7.3271 0.5439 C.2 1 noname 0.0173 37 N5 -1.8224 -8.5909 0.8970 N.3 1 noname -0.1209 38 H1 0.5556 -1.8913 1.5437 H 1 noname 0.0645 39 H2 -0.7396 2.3097 1.5086 H 1 noname 0.0645 40 H3 -0.2629 0.7587 8.0141 H 1 noname 0.0435 41 H4 1.4475 1.5144 8.2742 H 1 noname 0.0435 42 H5 2.9652 1.4909 6.4733 H 1 noname 0.0435 43 H6 2.3195 0.9270 4.7912 H 1 noname 0.0435 44 H7 -0.9029 2.6360 6.7359 H 1 noname 0.0283 45 H8 -0.1056 3.2968 8.3144 H 1 noname 0.0283 46 H9 2.7480 3.4556 5.3197 H 1 noname 0.0283 47 H10 1.1466 2.8677 4.5109 H 1 noname 0.0283 48 H11 0.6512 2.5849 -2.4365 H 1 noname 0.1061 49 H12 0.3179 4.3083 5.9409 H 1 noname 0.0333 50 H13 0.6878 -1.8650 -3.8921 H 1 noname 0.0329 51 H14 -0.5091 -2.6926 -2.6893 H 1 noname 0.0329 52 H15 -2.2732 -1.2793 -3.6494 H 1 noname 0.0234 53 H16 -1.1249 -0.6667 -4.8636 H 1 noname 0.0234 54 H17 -1.5874 -2.3855 -4.8636 H 1 noname 0.0234 55 H18 1.3538 5.0512 9.1853 H 1 noname 0.2108 56 H19 3.5528 5.7982 7.2445 H 1 noname 0.0259 57 H20 3.4890 4.5723 5.9555 H 1 noname 0.0259 58 H21 2.3318 5.9247 5.9555 H 1 noname 0.0259 59 H22 2.5386 3.6235 9.3351 H 1 noname 0.0259 60 H23 2.3766 2.3945 8.0577 H 1 noname 0.0259 61 H24 3.7720 3.4996 8.0577 H 1 noname 0.0259 62 H25 -0.6943 -4.4120 2.0937 H 1 noname 0.0853 63 H26 -1.3157 -5.2706 -2.1564 H 1 noname 0.0637 64 H27 -1.8454 -7.6773 -1.6122 H 1 noname 0.0656 65 H28 -2.7799 -8.8834 1.0301 H 1 noname 0.1257 66 H29 -1.0696 -9.2510 1.0301 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 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 26 31 1 34 27 32 2 35 27 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 22 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 33 63 1 67 35 64 1 68 37 65 1 69 37 66 1 @SUBSTRUCTURE 1 noname 1