@MOLECULE 76961019 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 3.2255 -0.0864 -1.1192 S.3 1 noname -0.0464 2 S2 0.4689 1.4818 -1.3824 S.3 1 noname -0.1673 3 S3 -1.4243 -3.2080 -1.5720 S.3 1 noname -0.1643 4 O1 5.5413 -3.3112 -0.6375 O.3 1 noname -0.3908 5 O2 -2.9123 -6.0275 0.8059 O.2 1 noname -0.2909 6 N1 7.1990 -1.2407 0.3703 N.3 1 noname -0.3094 7 N2 0.5245 -0.8639 -1.0611 N.2 1 noname -0.1904 8 N3 -1.6630 -6.3299 -1.0329 N.3 1 noname -0.0825 9 C1 7.7259 -0.4418 1.4755 C.3 1 noname 0.0099 10 C2 5.7433 -1.1123 0.3268 C.3 1 noname 0.0226 11 C3 5.1919 -1.9483 -0.8299 C.3 1 noname 0.0760 12 C4 9.2493 -0.5762 1.5210 C.3 1 noname -0.0474 13 C5 7.3494 1.0266 1.2683 C.3 1 noname -0.0474 14 C6 7.1304 -0.9398 2.7940 C.3 1 noname -0.0474 15 C7 3.6685 -1.8140 -0.8753 C.3 1 noname 0.0277 16 C8 1.5030 0.0655 -1.1706 C.2 1 noname 0.1007 17 C9 -0.8000 -0.5274 -1.1155 C.2 1 noname 0.0592 18 C10 -1.6514 -1.6054 -0.8845 C.2 1 noname 0.0551 19 C11 -1.1714 0.8150 -1.3117 C.2 1 noname 0.0603 20 C12 -2.5481 -1.7901 0.1814 C.2 1 noname 0.0088 21 C13 -2.2340 -4.1513 -0.3130 C.2 1 noname 0.0628 22 C14 -2.8131 -3.1485 0.4883 C.2 1 noname 0.0175 23 C15 -2.2854 -5.5314 -0.1551 C.2 1 noname 0.0319 24 H1 7.5968 -0.9081 -0.5104 H 1 noname 0.1228 25 H2 5.3191 -1.4671 1.2661 H 1 noname 0.0455 26 H3 5.4751 -0.0662 0.1792 H 1 noname 0.0455 27 H4 5.6161 -1.5936 -1.7691 H 1 noname 0.0622 28 H5 9.6422 0.0194 2.3450 H 1 noname 0.0249 29 H6 7.7423 1.6222 2.0923 H 1 noname 0.0249 30 H7 6.2641 1.1223 1.2359 H 1 noname 0.0249 31 H8 7.7736 1.3813 0.3290 H 1 noname 0.0249 32 H9 7.5233 -0.3442 3.6180 H 1 noname 0.0249 33 H10 6.0451 -0.8441 2.7616 H 1 noname 0.0249 34 H11 7.3987 -1.9860 2.9416 H 1 noname 0.0249 35 H12 9.5175 -1.6223 1.6686 H 1 noname 0.0249 36 H13 9.6736 -0.2214 0.5817 H 1 noname 0.0249 37 H14 3.2442 -2.1688 0.0639 H 1 noname 0.0412 38 H15 3.2756 -2.4096 -1.6994 H 1 noname 0.0412 39 H16 5.1881 -3.8467 -1.3784 H 1 noname 0.2105 40 H17 -2.0862 1.2596 -1.3883 H 1 noname 0.0763 41 H18 -2.9716 -1.0141 0.6902 H 1 noname 0.0638 42 H19 -3.4127 -3.3952 1.2757 H 1 noname 0.0639 43 H20 -1.1765 -5.9448 -1.7785 H 1 noname 0.1275 44 H21 -1.6989 -7.2929 -0.9226 H 1 noname 0.1275 @BOND 1 1 15 1 2 1 16 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 21 1 7 11 4 1 8 4 39 1 9 5 23 2 10 6 9 1 11 6 10 1 12 6 24 1 13 7 16 2 14 7 17 1 15 8 23 1 16 8 43 1 17 8 44 1 18 9 12 1 19 9 13 1 20 9 14 1 21 10 11 1 22 10 25 1 23 10 26 1 24 11 15 1 25 11 27 1 26 12 28 1 27 12 35 1 28 12 36 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 35 15 37 1 36 15 38 1 37 17 18 1 38 17 19 2 39 18 20 2 40 19 40 1 41 20 22 1 42 20 41 1 43 21 22 2 44 21 23 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1