@MOLECULE 116123 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7192 0.7943 -1.2863 Cl 1 noname -0.0713 2 C1 1.3841 0.9396 -0.2654 C.2 1 noname 0.0351 3 C2 1.1870 2.1021 0.5411 C.2 1 noname 0.0289 4 C3 0.4078 -0.0898 -0.1714 C.2 1 noname 0.0134 5 C4 2.0834 3.2509 0.3959 C.2 1 noname 0.0258 6 C5 0.1030 2.2819 1.4504 C.2 1 noname -0.0010 7 C6 -0.7198 0.0450 0.7086 C.2 1 noname -0.0049 8 O1 3.0169 3.4626 1.1999 O.2 1 noname -0.2929 9 N1 1.8241 4.1552 -0.7615 N.3 1 noname -0.0646 10 C7 -0.8576 1.2407 1.5217 C.2 1 noname -0.0162 11 C8 -1.7238 -0.9959 0.8117 C.2 1 noname 0.0475 12 C9 2.6438 5.3842 -0.5848 C.3 1 noname 0.0190 13 C10 0.4059 4.3380 -1.2568 C.3 1 noname 0.0190 14 N2 -2.9752 -0.5519 1.1705 N.2 1 noname -0.2227 15 C11 -1.5295 -2.4106 0.6064 C.2 1 noname 0.0402 16 C12 1.9160 6.4395 0.2863 C.3 1 noname 0.0121 17 C13 -0.2904 5.6681 -0.8716 C.3 1 noname 0.0121 18 C14 -4.0522 -1.3603 1.3816 C.2 1 noname 0.0454 19 C15 -0.4259 -3.0521 0.2547 C.1 1 noname -0.0101 20 C16 -2.6524 -3.2266 0.8328 C.2 1 noname 0.0369 21 N3 0.3967 6.3907 0.2432 N.3 1 noname -0.2932 22 N4 -3.8505 -2.6982 1.2080 N.2 1 noname -0.2313 23 C17 0.5593 -3.6710 -0.0645 C.1 1 noname -0.0269 24 C18 -2.5314 -4.6714 0.6618 C.3 1 noname 0.0467 25 C19 -0.3226 7.6893 0.3954 C.3 1 noname 0.0566 26 C20 1.6554 -4.3376 -0.4164 C.2 1 noname -0.0258 27 C21 -2.8574 -5.3705 1.9832 C.3 1 noname -0.0597 28 C22 0.0821 8.5673 1.5781 C.3 1 noname 0.0646 29 C23 0.1338 8.8721 -0.4710 C.3 1 noname 0.0646 30 C24 2.8331 -3.6238 -0.8007 C.2 1 noname 0.0129 31 C25 1.6885 -5.7722 -0.4187 C.2 1 noname -0.0243 32 O2 0.7325 9.4766 0.6799 O.3 1 noname -0.3778 33 N5 3.9438 -4.3652 -1.1552 N.2 1 noname -0.2633 34 C26 2.8470 -6.5168 -0.7887 C.2 1 noname -0.0315 35 C27 3.9838 -5.7460 -1.1603 C.2 1 noname 0.0173 36 N6 5.1131 -6.3704 -1.5215 N.3 1 noname -0.1209 37 H1 0.5244 -0.9880 -0.7778 H 1 noname 0.0645 38 H2 0.0126 3.1776 2.0650 H 1 noname 0.0631 39 H3 -1.7016 1.3593 2.2012 H 1 noname 0.0629 40 H4 3.5282 5.0684 -0.0313 H 1 noname 0.0449 41 H5 2.7488 5.8112 -1.5822 H 1 noname 0.0449 42 H6 0.4899 4.3512 -2.3435 H 1 noname 0.0449 43 H7 -0.1649 3.5510 -0.7639 H 1 noname 0.0449 44 H8 2.1781 6.2054 1.3181 H 1 noname 0.0444 45 H9 2.1808 7.4084 -0.1369 H 1 noname 0.0444 46 H10 -0.2063 6.3265 -1.7362 H 1 noname 0.0444 47 H11 -1.2733 5.4044 -0.4809 H 1 noname 0.0444 48 H12 -5.0225 -0.9584 1.6734 H 1 noname 0.1061 49 H13 -3.2996 -4.9535 -0.0582 H 1 noname 0.0329 50 H14 -1.4810 -4.8601 0.4400 H 1 noname 0.0329 51 H15 -1.3002 7.2178 0.2941 H 1 noname 0.0515 52 H16 -2.8223 -6.4506 1.8411 H 1 noname 0.0234 53 H17 -2.1270 -5.0794 2.7381 H 1 noname 0.0234 54 H18 -3.8551 -5.0794 2.3117 H 1 noname 0.0234 55 H19 -0.7850 9.0473 2.0318 H 1 noname 0.0583 56 H20 0.8215 8.0711 2.2067 H 1 noname 0.0583 57 H21 0.9066 8.5734 -1.1794 H 1 noname 0.0583 58 H22 -0.7127 9.4703 -0.8081 H 1 noname 0.0583 59 H23 2.8831 -2.5352 -0.8230 H 1 noname 0.0853 60 H24 0.7934 -6.3211 -0.1264 H 1 noname 0.0637 61 H25 2.8626 -7.6067 -0.7875 H 1 noname 0.0656 62 H26 5.1153 -7.3712 -1.6576 H 1 noname 0.1257 63 H27 5.9619 -5.8403 -1.6576 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 34 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1