@MOLECULE 76957120 42 42 1 SMALL USER_CHARGES @ATOM 1 P1 -2.2745 4.8235 -1.9410 P 1 noname 0.0155 2 O1 4.4446 5.9332 -0.0219 O.3 1 noname -0.2138 3 O2 2.8097 4.6641 0.8663 O.2 1 noname -0.2494 4 O3 -1.2156 3.7059 -1.9794 O.3 1 noname -0.1511 5 O4 2.7965 1.1126 -2.8979 O.2 1 noname -0.2859 6 O5 -2.7318 5.1469 -3.3755 O.3 1 noname -0.1644 7 O6 -1.6667 6.0846 -1.2993 O.3 1 noname -0.1644 8 O7 -3.4052 4.3867 -1.1637 O.2 1 noname -0.1965 9 N1 1.3053 4.8669 -1.2947 N.3 1 noname -0.1546 10 N2 0.8131 0.2215 -0.0883 N.2 1 noname -0.2190 11 C1 1.5040 7.1514 -0.5812 C.3 1 noname -0.0217 12 C2 2.2393 5.8949 -1.0517 C.3 1 noname 0.0996 13 C3 2.5176 8.2668 -0.3175 C.3 1 noname -0.0607 14 C4 0.7391 6.8422 0.7073 C.3 1 noname -0.0607 15 C5 3.1783 5.4652 -0.0196 C.2 1 noname 0.1441 16 C6 1.9349 3.7911 -1.6976 C.2 1 noname -0.0897 17 C7 1.4346 2.5883 -1.4297 C.2 1 noname 0.0390 18 C8 0.1894 2.3701 -0.6923 C.2 1 noname 0.0301 19 C9 2.1073 1.2544 -1.8648 C.2 1 noname 0.1067 20 C10 -0.7939 3.4078 -0.6567 C.3 1 noname 0.0898 21 C11 1.8240 0.1826 -0.8983 C.2 1 noname 0.0902 22 C12 -0.0505 1.2104 -0.0455 C.2 1 noname 0.0243 23 C13 2.6988 -0.9476 -0.8505 C.3 1 noname -0.0183 24 H1 0.8030 7.4721 -1.3518 H 1 noname 0.0318 25 H2 2.7843 6.1151 -1.9697 H 1 noname 0.0579 26 H3 0.2153 7.7374 1.0425 H 1 noname 0.0234 27 H4 0.0171 6.0476 0.5194 H 1 noname 0.0234 28 H5 1.4401 6.5215 1.4779 H 1 noname 0.0234 29 H6 1.9937 9.1619 0.0177 H 1 noname 0.0234 30 H7 3.2185 7.9460 0.4531 H 1 noname 0.0234 31 H8 3.0625 8.4870 -1.2355 H 1 noname 0.0234 32 H9 0.6815 5.1524 -1.9805 H 1 noname 0.1284 33 H10 2.7831 3.8734 -2.2015 H 1 noname 0.0757 34 H11 -1.6498 3.0772 -0.0683 H 1 noname 0.0629 35 H12 -0.3637 4.3004 -0.2025 H 1 noname 0.0629 36 H13 -0.8896 1.1033 0.4689 H 1 noname 0.0843 37 H14 5.1718 5.3807 0.3335 H 1 noname 0.2213 38 H15 2.1341 -1.8537 -1.0697 H 1 noname 0.0297 39 H16 3.1384 -1.0250 0.1439 H 1 noname 0.0297 40 H17 3.4908 -0.8255 -1.5894 H 1 noname 0.0297 41 H18 -1.9622 5.4441 -3.9045 H 1 noname 0.2283 42 H19 -2.3406 6.7958 -1.2749 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 1 8 2 5 2 15 1 6 2 37 1 7 3 15 2 8 4 20 1 9 5 19 2 10 6 41 1 11 7 42 1 12 12 9 1 13 9 16 1 14 9 32 1 15 10 21 2 16 10 22 1 17 11 12 1 18 11 13 1 19 11 14 1 20 11 24 1 21 12 15 1 22 12 25 1 23 13 29 1 24 13 30 1 25 13 31 1 26 14 26 1 27 14 27 1 28 14 28 1 29 16 17 2 30 16 33 1 31 17 18 1 32 17 19 1 33 18 20 1 34 18 22 2 35 19 21 1 36 20 34 1 37 20 35 1 38 21 23 1 39 22 36 1 40 23 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1