@MOLECULE DB03916 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.5522 5.9127 5.4460 Cl 1 noname -0.0843 2 C1 -1.9369 5.1434 4.0765 C.2 1 noname -0.0200 3 C2 -0.6910 5.5046 3.5772 C.2 1 noname -0.0440 4 C3 -2.6759 4.1484 3.4473 C.2 1 noname -0.0234 5 C4 -0.1840 4.8708 2.4488 C.2 1 noname -0.0571 6 C5 0.0852 6.5498 4.2381 C.3 1 noname 0.0030 7 C6 -2.1689 3.5145 2.3188 C.2 1 noname -0.0294 8 C7 -0.9230 3.8758 1.8196 C.2 1 noname -0.0527 9 N1 -2.8813 2.5553 1.7123 N.3 1 noname 0.0299 10 C8 -2.1990 2.0925 0.6560 C.2 1 noname 0.0891 11 N2 -1.3245 1.0424 0.7480 N.2 1 noname -0.2202 12 N3 -2.3246 2.6353 -0.5973 N.2 1 noname -0.2331 13 C9 -0.6023 0.5395 -0.3231 C.2 1 noname 0.0290 14 C10 -1.6518 2.2139 -1.7154 C.2 1 noname 0.0129 15 C11 0.2626 -0.5929 -0.0968 C.2 1 noname -0.0140 16 C12 -0.7430 1.1351 -1.6225 C.2 1 noname -0.0161 17 C13 0.8844 -0.7603 1.1757 C.2 1 noname -0.0085 18 C14 0.4863 -1.5589 -1.1379 C.2 1 noname -0.0332 19 C15 1.7156 -1.9099 1.3392 C.2 1 noname 0.0326 20 C16 1.3105 -2.6959 -0.9354 C.2 1 noname 0.0004 21 N4 1.8707 -2.7994 0.2976 N.2 1 noname -0.2570 22 N5 2.4626 -2.1294 2.4251 N.3 1 noname -0.0968 23 C17 1.9625 -2.8519 3.5801 C.3 1 noname 0.0173 24 C18 3.8689 -1.8223 2.2915 C.3 1 noname 0.0173 25 C19 2.9979 -3.9159 4.1477 C.3 1 noname 0.0116 26 C20 4.7011 -3.1460 2.3623 C.3 1 noname 0.0116 27 N6 4.2134 -4.2012 3.3173 N.3 1 noname -0.2994 28 C21 5.3121 -4.6158 4.1881 C.3 1 noname 0.0106 29 C22 4.9087 -5.8784 4.9523 C.3 1 noname 0.0052 30 N7 6.0075 -6.2930 5.8231 N.3 1 noname -0.3292 31 H1 -3.6530 3.8651 3.8388 H 1 noname 0.0655 32 H2 0.7930 5.1541 2.0573 H 1 noname 0.0626 33 H3 0.0010 6.4364 5.3189 H 1 noname 0.0280 34 H4 1.1315 6.4660 3.9444 H 1 noname 0.0280 35 H5 -0.2975 7.5272 3.9444 H 1 noname 0.0280 36 H6 -0.5254 3.3787 0.9347 H 1 noname 0.0639 37 H7 -3.7918 2.2312 2.0058 H 1 noname 0.1373 38 H8 -1.8359 2.7264 -2.6596 H 1 noname 0.0841 39 H9 -0.1883 0.7863 -2.4936 H 1 noname 0.0661 40 H10 0.7320 -0.0448 1.9837 H 1 noname 0.0663 41 H11 0.0159 -1.4251 -2.1120 H 1 noname 0.0645 42 H12 1.5045 -3.4554 -1.6928 H 1 noname 0.0840 43 H13 1.8286 -2.0826 4.3406 H 1 noname 0.0448 44 H14 1.0997 -3.3996 3.2011 H 1 noname 0.0448 45 H15 3.9800 -1.4051 1.2907 H 1 noname 0.0448 46 H16 4.1172 -1.2186 3.1644 H 1 noname 0.0448 47 H17 3.4027 -3.4891 5.0653 H 1 noname 0.0444 48 H18 2.4712 -4.8698 4.1763 H 1 noname 0.0444 49 H19 4.6138 -3.6089 1.3794 H 1 noname 0.0444 50 H20 5.6813 -2.8646 2.7471 H 1 noname 0.0444 51 H21 6.1361 -4.8815 3.5259 H 1 noname 0.0443 52 H22 5.4355 -3.8153 4.9175 H 1 noname 0.0443 53 H23 4.0847 -5.6127 5.6145 H 1 noname 0.0438 54 H24 4.7853 -6.6789 4.2229 H 1 noname 0.0438 55 H25 6.0782 -7.2545 6.1239 H 1 noname 0.1184 56 H26 6.6958 -5.6178 6.1239 H 1 noname 0.1184 @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 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 21 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1