@MOLECULE 72941635 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.7000 -0.2867 0.8696 S.3 1 noname -0.1316 2 O1 -1.4240 1.4621 1.3007 O.2 1 noname -0.2864 3 O2 -2.0853 -1.9433 1.2300 O.3 1 noname -0.2134 4 O3 -0.5031 -3.4415 1.0004 O.2 1 noname -0.2489 5 O4 2.9345 3.6831 -0.0165 O.2 1 noname -0.2811 6 O5 0.3115 3.3091 3.7623 O.3 1 noname -0.2088 7 O6 1.7195 1.7981 4.8809 O.2 1 noname -0.2449 8 N1 0.2925 -0.0482 0.6980 N.3 1 noname -0.0432 9 N2 1.4934 2.4994 1.2019 N.3 1 noname -0.0559 10 N3 4.2827 4.5380 2.1048 N.2 1 noname -0.1862 11 N4 3.4362 4.1549 4.6422 N.2 1 noname -0.1763 12 C1 1.3553 0.4584 -0.1118 C.3 1 noname 0.0887 13 C2 1.7377 -1.6597 1.6347 C.3 1 noname 0.0376 14 C3 0.2563 -1.2140 1.5555 C.3 1 noname 0.1181 15 C4 0.7612 1.8614 0.1555 C.3 1 noname 0.1137 16 C5 -0.3403 1.1136 0.7630 C.2 1 noname 0.0603 17 C6 2.1463 -1.8135 3.1011 C.3 1 noname -0.0486 18 C7 1.9235 -2.9269 0.7977 C.3 1 noname -0.0486 19 C8 -0.7674 -2.2401 1.2170 C.2 1 noname 0.1448 20 C9 2.5239 3.3342 1.1182 C.2 1 noname 0.0616 21 C10 3.1570 3.7974 2.2904 C.2 1 noname 0.1089 22 C11 2.7251 3.5854 3.6428 C.2 1 noname 0.1037 23 C12 4.9909 5.1010 3.1108 C.2 1 noname 0.0803 24 C13 4.5453 4.8997 4.4368 C.2 1 noname 0.0703 25 C14 1.5827 2.8089 4.1582 C.2 1 noname 0.1287 26 C15 6.1409 5.8853 2.8756 C.2 1 noname -0.0015 27 C16 5.2527 5.4557 5.5138 C.2 1 noname -0.0021 28 C17 6.8372 6.4490 3.9591 C.2 1 noname -0.0471 29 C18 6.3969 6.2330 5.2724 C.2 1 noname -0.0481 30 H1 1.3472 0.1552 -1.1603 H 1 noname 0.0611 31 H2 -0.0063 -0.9182 2.5734 H 1 noname 0.0595 32 H3 0.4592 2.4611 -0.6949 H 1 noname 0.0592 33 H4 1.5772 -2.6256 3.5536 H 1 noname 0.0245 34 H5 1.9419 -0.8853 3.6346 H 1 noname 0.0245 35 H6 3.2110 -2.0394 3.1598 H 1 noname 0.0245 36 H7 1.3568 -3.7438 1.2445 H 1 noname 0.0245 37 H8 1.5655 -2.7483 -0.2163 H 1 noname 0.0245 38 H9 2.9805 -3.1913 0.7685 H 1 noname 0.0245 39 H10 1.2876 2.2073 2.0704 H 1 noname 0.1323 40 H11 -2.7097 -2.4617 0.6807 H 1 noname 0.2213 41 H12 6.4665 6.0469 1.9265 H 1 noname 0.0646 42 H13 4.9386 5.2997 6.4706 H 1 noname 0.0646 43 H14 7.6659 7.0220 3.7908 H 1 noname 0.0623 44 H15 -0.4666 3.1866 4.3453 H 1 noname 0.2217 45 H16 6.9058 6.6457 6.0592 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 13 1 3 2 16 2 4 3 19 1 5 3 40 1 6 4 19 2 7 5 20 2 8 6 25 1 9 6 44 1 10 7 25 2 11 8 12 1 12 8 14 1 13 8 16 1 14 15 9 1 15 9 20 1 16 9 39 1 17 10 21 2 18 10 23 1 19 11 22 2 20 11 24 1 21 12 15 1 22 12 30 1 23 13 14 1 24 13 17 1 25 13 18 1 26 14 19 1 27 14 31 1 28 15 16 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 18 36 1 34 18 37 1 35 18 38 1 36 20 21 1 37 21 22 1 38 22 25 1 39 23 24 1 40 23 26 2 41 24 27 2 42 26 28 1 43 26 41 1 44 27 29 1 45 27 42 1 46 28 29 2 47 28 43 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1