@MOLECULE 31093 49 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3738 0.6435 5.0204 Cl 1 noname -0.0817 2 C1 0.4135 1.0837 3.7091 C.2 1 noname 0.0046 3 C2 0.3965 0.1230 2.7036 C.2 1 noname 0.0063 4 C3 -0.3291 2.2730 3.6020 C.2 1 noname -0.0113 5 C4 -0.3163 0.2361 1.5013 C.2 1 noname 0.0073 6 C5 -1.0761 2.4842 2.4286 C.2 1 noname -0.0152 7 C6 -0.1322 -0.9430 0.6550 C.2 1 noname 0.0338 8 C7 -1.0669 1.4983 1.3556 C.2 1 noname -0.0010 9 N1 -0.7638 -0.9511 -0.4622 N.2 1 noname -0.2503 10 C8 0.6680 -2.2071 0.8500 C.2 1 noname 0.0668 11 C9 -1.8397 1.9298 0.1951 C.2 1 noname 0.0402 12 C10 -1.6296 -0.1878 -1.2406 C.3 1 noname 0.0684 13 C11 0.6879 -3.2583 -0.1722 C.2 1 noname 0.0544 14 C12 1.5037 -2.6213 1.9808 C.2 1 noname 0.0544 15 N2 -2.4051 3.1827 0.2193 N.2 1 noname -0.2162 16 C13 -2.1160 1.1699 -0.9758 C.2 1 noname -0.0008 17 F1 0.0552 -3.2207 -1.2981 F 1 noname -0.1589 18 C14 1.3968 -4.4921 -0.1095 C.2 1 noname -0.0071 19 F2 1.7819 -2.0330 3.0999 F 1 noname -0.1589 20 C15 2.2199 -3.8422 2.0693 C.2 1 noname -0.0071 21 C16 -3.2347 3.6805 -0.7178 C.2 1 noname 0.0902 22 C17 -2.9363 1.7373 -1.9957 C.2 1 noname 0.0238 23 C18 2.1722 -4.7828 1.0277 C.2 1 noname -0.0298 24 N3 -3.4934 2.9733 -1.8428 N.2 1 noname -0.2292 25 N4 -3.9921 4.7137 -0.3078 N.3 1 noname 0.0337 26 C19 -5.1188 4.5210 0.4517 C.2 1 noname -0.0040 27 C20 -5.8037 5.7231 0.8157 C.2 1 noname -0.0360 28 C21 -5.6529 3.2217 0.8210 C.2 1 noname -0.0360 29 C22 -7.0533 5.6410 1.5016 C.2 1 noname -0.0049 30 C23 -6.9004 3.1287 1.5049 C.2 1 noname -0.0049 31 C24 -7.5806 4.3468 1.8194 C.2 1 noname -0.0242 32 C25 -8.8102 4.2720 2.4632 C.2 1 noname 0.0784 33 O1 -9.2968 3.1579 2.7538 O.2 1 noname -0.2604 34 O2 -9.4789 5.4027 2.7747 O.3 1 noname -0.2195 35 H1 0.9823 -0.7811 2.8694 H 1 noname 0.0645 36 H2 -0.3257 3.0098 4.4052 H 1 noname 0.0638 37 H3 -1.6569 3.4034 2.3516 H 1 noname 0.0630 38 H4 -1.0570 -0.0893 -2.1628 H 1 noname 0.0567 39 H5 -2.5307 -0.8008 -1.2214 H 1 noname 0.0567 40 H6 1.3461 -5.2102 -0.9279 H 1 noname 0.0653 41 H7 2.8179 -4.0614 2.9539 H 1 noname 0.0653 42 H8 -3.1448 1.2074 -2.9252 H 1 noname 0.0844 43 H9 2.7255 -5.7192 1.1003 H 1 noname 0.0624 44 H10 -3.7109 5.6466 -0.5738 H 1 noname 0.1373 45 H11 -5.3760 6.6956 0.5719 H 1 noname 0.0639 46 H12 -5.1115 2.3063 0.5822 H 1 noname 0.0639 47 H13 -7.5932 6.5470 1.7768 H 1 noname 0.0631 48 H14 -7.3195 2.1602 1.7777 H 1 noname 0.0631 49 H15 -9.5311 5.4909 3.7292 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 16 1 18 13 17 1 19 13 18 1 20 14 19 1 21 14 20 2 22 15 21 1 23 16 22 2 24 18 23 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 24 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 2 38 32 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 12 38 1 43 12 39 1 44 18 40 1 45 20 41 1 46 22 42 1 47 23 43 1 48 25 44 1 49 27 45 1 50 28 46 1 51 29 47 1 52 30 48 1 53 34 49 1 @SUBSTRUCTURE 1 noname 1