@MOLECULE 115882 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4951 6.3087 1.4991 Cl 1 noname -0.0713 2 C1 6.3245 5.3975 0.0897 C.2 1 noname 0.0350 3 C2 6.5334 3.9842 0.0778 C.2 1 noname 0.0289 4 C3 5.9636 5.9980 -1.1551 C.2 1 noname 0.0134 5 C4 7.0170 3.3841 1.3392 C.2 1 noname 0.0252 6 C5 6.3375 3.1791 -1.0912 C.2 1 noname -0.0010 7 C6 5.8070 5.2292 -2.3758 C.2 1 noname -0.0049 8 O1 7.2519 4.0924 2.3420 O.2 1 noname -0.2930 9 N1 7.2144 1.9169 1.3765 N.3 1 noname -0.0663 10 C7 5.9839 3.8099 -2.3035 C.2 1 noname -0.0162 11 C8 5.4630 5.7978 -3.6779 C.2 1 noname 0.0475 12 C9 8.5020 1.4836 0.7524 C.3 1 noname 0.0066 13 C10 7.0907 1.4294 2.7716 C.3 1 noname 0.0066 14 N2 5.4415 4.9511 -4.7816 N.2 1 noname -0.2227 15 C11 5.1197 7.1689 -3.9309 C.2 1 noname 0.0402 16 C12 8.5347 -0.0612 0.5936 C.3 1 noname -0.0341 17 C13 6.8256 -0.0985 2.6897 C.3 1 noname -0.0341 18 C14 5.1038 5.3405 -6.0443 C.2 1 noname 0.0454 19 C15 5.0955 8.0964 -3.0319 C.1 1 noname -0.0101 20 C16 4.7674 7.5633 -5.2385 C.2 1 noname 0.0369 21 C17 7.7478 -0.8716 1.6821 C.3 1 noname -0.0248 22 N3 4.7684 6.6431 -6.2437 N.2 1 noname -0.2313 23 C18 5.1088 8.8611 -2.1147 C.1 1 noname -0.0269 24 C19 4.4036 8.9503 -5.5137 C.3 1 noname 0.0467 25 C20 8.8210 -1.6108 2.5457 C.3 1 noname -0.0346 26 C21 6.7742 -1.7454 0.8206 C.3 1 noname -0.0346 27 C22 5.1267 9.6856 -1.0972 C.2 1 noname -0.0258 28 C23 5.3691 9.5355 -6.5463 C.3 1 noname -0.0597 29 C24 9.2048 -3.0016 1.9720 C.3 1 noname -0.0016 30 C25 6.6984 -3.2307 1.2639 C.3 1 noname -0.0016 31 C26 4.3767 9.3912 0.0803 C.2 1 noname 0.0129 32 C27 5.8705 10.8956 -1.2084 C.2 1 noname -0.0243 33 N4 8.0286 -3.8427 1.5798 N.3 1 noname -0.3062 34 N5 4.4252 10.3465 1.0706 N.2 1 noname -0.2633 35 C28 5.8965 11.8555 -0.1685 C.2 1 noname -0.0315 36 C29 7.8513 -4.9175 2.5549 C.3 1 noname -0.0133 37 C30 5.1323 11.5289 0.9934 C.2 1 noname 0.0173 38 N6 5.1017 12.3841 2.0246 N.3 1 noname -0.1209 39 H1 5.8027 7.0759 -1.1742 H 1 noname 0.0645 40 H2 6.4564 2.0961 -1.0585 H 1 noname 0.0631 41 H3 5.8459 3.1949 -3.1928 H 1 noname 0.0629 42 H4 8.5067 1.9117 -0.2500 H 1 noname 0.0436 43 H5 9.2834 1.7520 1.4634 H 1 noname 0.0436 44 H6 8.0628 1.5796 3.2414 H 1 noname 0.0436 45 H7 6.2038 1.9050 3.1903 H 1 noname 0.0436 46 H8 8.0255 -0.2635 -0.3487 H 1 noname 0.0285 47 H9 9.5809 -0.3403 0.7185 H 1 noname 0.0285 48 H10 7.0707 -0.4889 3.6774 H 1 noname 0.0285 49 H11 5.8119 -0.1966 2.3010 H 1 noname 0.0285 50 H12 5.1021 4.6303 -6.8712 H 1 noname 0.1061 51 H13 3.4145 8.9157 -5.9703 H 1 noname 0.0329 52 H14 4.5540 9.4907 -4.5791 H 1 noname 0.0329 53 H15 9.7253 -1.0048 2.4902 H 1 noname 0.0285 54 H16 8.3531 -1.8045 3.5110 H 1 noname 0.0285 55 H17 5.7773 -1.3379 0.9884 H 1 noname 0.0285 56 H18 7.1948 -1.7604 -0.1849 H 1 noname 0.0285 57 H19 6.1915 10.0340 -6.0333 H 1 noname 0.0234 58 H20 5.7631 8.7336 -7.1707 H 1 noname 0.0234 59 H21 4.8404 10.2557 -7.1707 H 1 noname 0.0234 60 H22 9.7437 -2.8153 1.0431 H 1 noname 0.0430 61 H23 9.6878 -3.5481 2.7821 H 1 noname 0.0430 62 H24 6.1487 -3.2445 2.2050 H 1 noname 0.0430 63 H25 6.3249 -3.7903 0.4063 H 1 noname 0.0430 64 H26 3.7943 8.4799 0.2169 H 1 noname 0.0853 65 H27 6.4376 11.0932 -2.1180 H 1 noname 0.0637 66 H28 6.4652 12.7813 -0.2563 H 1 noname 0.0656 67 H29 7.9188 -4.5084 3.5629 H 1 noname 0.0394 68 H30 6.8734 -5.3779 2.4143 H 1 noname 0.0394 69 H31 8.6296 -5.6676 2.4143 H 1 noname 0.0394 70 H32 5.9644 12.7064 2.4391 H 1 noname 0.1257 71 H33 4.2158 12.7064 2.3872 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 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1