@MOLECULE 116042 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9994 -2.3009 3.1598 Cl 1 noname -0.0713 2 C1 1.5765 -1.3951 3.1906 C.2 1 noname 0.0351 3 C2 1.3080 -0.4735 4.2415 C.2 1 noname 0.0289 4 C3 0.6010 -1.5209 2.1717 C.2 1 noname 0.0134 5 C4 2.3240 -0.3746 5.2983 C.2 1 noname 0.0256 6 C5 0.1107 0.3022 4.3327 C.2 1 noname -0.0010 7 C6 -0.6080 -0.7454 2.1976 C.2 1 noname -0.0049 8 O1 2.6709 -1.3900 5.9394 O.2 1 noname -0.2929 9 N1 2.9382 0.9559 5.5974 N.3 1 noname -0.0652 10 C7 -0.8419 0.1753 3.2924 C.2 1 noname -0.0162 11 C8 -1.5984 -0.9006 1.1432 C.2 1 noname 0.0475 12 C9 3.7151 0.8096 6.8331 C.3 1 noname 0.0218 13 C10 2.0476 2.0758 5.9940 C.3 1 noname 0.0077 14 N2 -2.6863 -0.0620 1.2404 N.2 1 noname -0.2227 15 C11 -1.5504 -1.8367 0.0436 C.2 1 noname 0.0402 16 C12 2.7566 1.0376 8.0155 C.3 1 noname 0.0235 17 C13 1.6576 1.9421 7.4713 C.3 1 noname -0.0229 18 C14 -3.7353 -0.0507 0.3723 C.2 1 noname 0.0454 19 C15 -0.6348 -2.7441 -0.2774 C.1 1 noname -0.0101 20 C16 -2.6427 -1.8064 -0.8399 C.2 1 noname 0.0369 21 N3 3.4480 1.6764 9.1250 N.3 1 noname -0.3050 22 N4 -3.6763 -0.9417 -0.6585 N.2 1 noname -0.2313 23 C17 0.1649 -3.5838 -0.6141 C.1 1 noname -0.0268 24 C18 -2.6683 -2.7224 -1.9765 C.3 1 noname 0.0467 25 C19 2.5126 1.8790 10.2302 C.3 1 noname -0.0133 26 C20 4.5493 0.8235 9.5688 C.3 1 noname -0.0133 27 C21 1.0566 -4.5043 -0.9734 C.2 1 noname -0.0250 28 C22 -3.9023 -3.6216 -1.8791 C.3 1 noname -0.0597 29 C23 2.3436 -4.5304 -0.3499 C.2 1 noname 0.0133 30 C24 0.7592 -5.4841 -1.9779 C.2 1 noname -0.0239 31 N5 3.2331 -5.5079 -0.7570 N.2 1 noname -0.2618 32 C25 1.6930 -6.4840 -2.3823 C.2 1 noname -0.0301 33 C26 2.9543 -6.4533 -1.7223 C.2 1 noname 0.0185 34 N6 3.8876 -7.3591 -2.0448 N.3 1 noname -0.1129 35 C27 5.0371 -6.6990 -2.5254 C.3 1 noname -0.0101 36 H1 0.7828 -2.2230 1.3579 H 1 noname 0.0645 37 H2 -0.0711 0.9725 5.1728 H 1 noname 0.0631 38 H3 -1.7472 0.7810 3.3339 H 1 noname 0.0629 39 H4 4.0481 -0.2278 6.8657 H 1 noname 0.0452 40 H5 4.4471 1.6172 6.8333 H 1 noname 0.0452 41 H6 2.6436 2.9835 5.8988 H 1 noname 0.0436 42 H7 1.1360 1.9584 5.4080 H 1 noname 0.0436 43 H8 2.3702 0.1149 8.4484 H 1 noname 0.0480 44 H9 1.7568 2.9198 7.9428 H 1 noname 0.0296 45 H10 0.7124 1.4023 7.5297 H 1 noname 0.0296 46 H11 -4.5750 0.6333 0.4955 H 1 noname 0.1061 47 H12 -2.7851 -2.0979 -2.8622 H 1 noname 0.0329 48 H13 -1.7889 -3.3575 -1.8695 H 1 noname 0.0329 49 H14 2.1882 0.9116 10.6136 H 1 noname 0.0394 50 H15 3.0055 2.4382 11.0255 H 1 noname 0.0394 51 H16 1.6468 2.4382 9.8756 H 1 noname 0.0394 52 H17 4.5764 0.8025 10.6583 H 1 noname 0.0394 53 H18 4.4015 -0.1877 9.1895 H 1 noname 0.0394 54 H19 5.4913 1.2197 9.1895 H 1 noname 0.0394 55 H20 -4.1425 -3.7966 -0.8304 H 1 noname 0.0234 56 H21 -4.7459 -3.1352 -2.3688 H 1 noname 0.0234 57 H22 -3.6977 -4.5737 -2.3688 H 1 noname 0.0234 58 H23 2.6408 -3.8189 0.4206 H 1 noname 0.0853 59 H24 -0.2205 -5.4680 -2.4555 H 1 noname 0.0637 60 H25 1.4576 -7.2244 -3.1468 H 1 noname 0.0656 61 H26 3.7502 -8.3547 -1.9443 H 1 noname 0.1292 62 H27 5.6371 -6.3544 -1.6831 H 1 noname 0.0396 63 H28 5.6247 -7.3879 -3.1323 H 1 noname 0.0396 64 H29 4.7382 -5.8443 -3.1323 H 1 noname 0.0396 @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 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1