@MOLECULE 115994 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6270 -8.9398 1.3395 Cl 1 noname -0.0713 2 C1 -2.9881 -8.7050 1.6631 C.2 1 noname 0.0351 3 C2 -2.5061 -8.4020 2.9740 C.2 1 noname 0.0289 4 C3 -1.9967 -8.7953 0.6515 C.2 1 noname 0.0134 5 C4 -3.5792 -8.1769 3.9579 C.2 1 noname 0.0258 6 C5 -1.1154 -8.2546 3.2951 C.2 1 noname -0.0009 7 C6 -0.5796 -8.5986 0.9117 C.2 1 noname -0.0049 8 O1 -4.7769 -8.1912 3.6004 O.2 1 noname -0.2929 9 N1 -3.2262 -7.9349 5.3674 N.3 1 noname -0.0644 10 C7 -0.1680 -8.3453 2.2560 C.2 1 noname -0.0162 11 C8 0.4498 -8.6631 -0.1142 C.2 1 noname 0.0475 12 C9 -4.0831 -8.6174 6.3730 C.3 1 noname 0.0218 13 C10 -2.2927 -6.8415 5.8104 C.3 1 noname 0.0190 14 N2 1.7680 -8.4087 0.2517 N.2 1 noname -0.2227 15 C11 0.2184 -8.9876 -1.4965 C.2 1 noname 0.0402 16 C12 -3.0730 -9.2266 7.3749 C.3 1 noname 0.0230 17 C13 -1.2800 -7.5459 6.7602 C.3 1 noname 0.0119 18 C14 2.8221 -8.4602 -0.6106 C.2 1 noname 0.0454 19 C15 -0.9397 -9.2501 -2.0124 C.1 1 noname -0.0101 20 C16 1.3160 -9.0392 -2.3753 C.2 1 noname 0.0369 21 N3 -2.1113 -8.1858 7.8163 N.3 1 noname -0.2977 22 C17 -3.6851 -9.6762 8.6906 C.3 1 noname -0.0351 23 N4 2.5684 -8.7781 -1.9089 N.2 1 noname -0.2313 24 C18 -2.0646 -9.4633 -2.3511 C.1 1 noname -0.0269 25 C19 1.1128 -9.3716 -3.7823 C.3 1 noname 0.0467 26 C20 -1.3671 -8.8540 8.8758 C.3 1 noname -0.0013 27 C21 -2.4570 -9.6520 9.6128 C.3 1 noname -0.0389 28 C22 -3.3051 -9.6858 -2.7027 C.2 1 noname -0.0258 29 C23 1.9047 -10.6343 -4.1276 C.3 1 noname -0.0597 30 C24 -4.1744 -8.5856 -2.9510 C.2 1 noname 0.0129 31 C25 -3.7446 -11.0293 -2.8965 C.2 1 noname -0.0243 32 N5 -5.4371 -8.9074 -3.3885 N.2 1 noname -0.2633 33 C26 -5.0545 -11.3232 -3.3489 C.2 1 noname -0.0315 34 C27 -5.8958 -10.1973 -3.5923 C.2 1 noname 0.0173 35 N6 -7.1492 -10.3914 -4.0248 N.3 1 noname -0.1209 36 H1 -2.3351 -9.0235 -0.3592 H 1 noname 0.0645 37 H2 -0.7823 -8.0755 4.3174 H 1 noname 0.0631 38 H3 0.8883 -8.2189 2.4932 H 1 noname 0.0629 39 H4 -4.6577 -7.8463 6.8862 H 1 noname 0.0452 40 H5 -4.5977 -9.4311 5.8619 H 1 noname 0.0452 41 H6 -1.7529 -6.5000 4.9272 H 1 noname 0.0449 42 H7 -2.8787 -6.1349 6.3981 H 1 noname 0.0449 43 H8 -2.6130 -10.0631 6.8487 H 1 noname 0.0480 44 H9 -0.7938 -8.3500 6.2080 H 1 noname 0.0444 45 H10 -0.6788 -6.7798 7.2498 H 1 noname 0.0444 46 H11 3.8374 -8.2534 -0.2721 H 1 noname 0.1061 47 H12 -4.3859 -8.9102 9.0227 H 1 noname 0.0283 48 H13 -4.0179 -10.7082 8.5796 H 1 noname 0.0283 49 H14 0.0538 -9.6090 -3.8844 H 1 noname 0.0329 50 H15 1.5437 -8.5471 -4.3503 H 1 noname 0.0329 51 H16 -0.6791 -9.5519 8.3987 H 1 noname 0.0430 52 H17 -0.9842 -8.0802 9.5411 H 1 noname 0.0430 53 H18 -2.7302 -9.0854 10.5030 H 1 noname 0.0280 54 H19 -2.1017 -10.6782 9.7077 H 1 noname 0.0280 55 H20 2.2160 -11.1307 -3.2084 H 1 noname 0.0234 56 H21 1.2772 -11.3088 -4.7102 H 1 noname 0.0234 57 H22 2.7851 -10.3631 -4.7102 H 1 noname 0.0234 58 H23 -3.8862 -7.5436 -2.8123 H 1 noname 0.0853 59 H24 -3.0611 -11.8537 -2.6933 H 1 noname 0.0637 60 H25 -5.3929 -12.3483 -3.4998 H 1 noname 0.0656 61 H26 -7.7553 -9.6001 -4.1878 H 1 noname 0.1257 62 H27 -7.4877 -11.3289 -4.1878 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 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 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 22 47 1 52 22 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1