@MOLECULE 90478988 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7264 4.5868 -1.6004 O.2 1 noname -0.3012 2 O2 -8.3270 -0.3359 0.7071 O.3 1 noname -0.2189 3 O3 -8.0290 1.8586 1.1167 O.2 1 noname -0.2559 4 C1 6.0616 1.1190 0.4674 C.3 1 noname -0.0533 5 C2 4.6407 0.8741 -0.0447 C.3 1 noname -0.0533 6 C3 7.0520 0.3046 -0.3673 C.3 1 noname -0.0533 7 C4 3.6503 1.6885 0.7900 C.3 1 noname -0.0530 8 C5 8.4728 0.5495 0.1448 C.3 1 noname -0.0535 9 C6 2.2295 1.4436 0.2779 C.3 1 noname -0.0498 10 C7 9.4632 -0.2649 -0.6899 C.3 1 noname -0.0561 11 C8 1.2391 2.2580 1.1126 C.3 1 noname -0.0347 12 C9 10.8840 -0.0200 -0.1779 C.3 1 noname -0.0654 13 C10 -0.0888 2.0291 0.6340 C.2 1 noname -0.0773 14 C11 -0.8166 3.0456 0.1802 C.2 1 noname -0.0662 15 C12 -5.8562 2.2550 -0.2923 C.3 1 noname -0.0367 16 C13 -4.5993 2.2819 -1.1643 C.3 1 noname 0.0107 17 C14 -2.0517 2.8327 -0.2649 C.2 1 noname -0.0394 18 C15 -6.4398 0.8407 -0.2823 C.3 1 noname 0.0339 19 C16 -4.0424 3.6315 -1.1739 C.2 1 noname 0.0937 20 C17 -2.7795 3.8492 -0.7187 C.2 1 noname 0.0225 21 C18 -7.6391 0.8149 0.5499 C.2 1 noname 0.1348 22 H1 6.1291 0.8137 1.5115 H 1 noname 0.0266 23 H2 6.3006 2.1791 0.3827 H 1 noname 0.0266 24 H3 4.4017 -0.1860 0.0400 H 1 noname 0.0266 25 H4 4.5732 1.1795 -1.0888 H 1 noname 0.0266 26 H5 6.8129 -0.7555 -0.2826 H 1 noname 0.0266 27 H6 6.9844 0.6100 -1.4115 H 1 noname 0.0266 28 H7 3.7179 1.3832 1.8342 H 1 noname 0.0267 29 H8 3.8894 2.7486 0.7053 H 1 noname 0.0267 30 H9 8.5404 0.2442 1.1889 H 1 noname 0.0266 31 H10 8.7118 1.6096 0.0600 H 1 noname 0.0266 32 H11 1.9905 0.3835 0.3627 H 1 noname 0.0270 33 H12 2.1619 1.7490 -0.7662 H 1 noname 0.0270 34 H13 9.2241 -1.3250 -0.6052 H 1 noname 0.0264 35 H14 9.3956 0.0405 -1.7341 H 1 noname 0.0264 36 H15 1.3067 1.9527 2.1568 H 1 noname 0.0309 37 H16 1.4782 3.3181 1.0279 H 1 noname 0.0309 38 H17 11.5896 -0.6002 -0.7725 H 1 noname 0.0230 39 H18 10.9516 -0.3253 0.8663 H 1 noname 0.0230 40 H19 11.1230 1.0401 -0.2626 H 1 noname 0.0230 41 H20 -0.4664 1.1140 0.6405 H 1 noname 0.0575 42 H21 -0.4390 3.9607 0.1738 H 1 noname 0.0619 43 H22 -6.5932 2.9493 -0.6957 H 1 noname 0.0276 44 H23 -5.5988 2.5490 0.7253 H 1 noname 0.0276 45 H24 -4.8567 1.9879 -2.1819 H 1 noname 0.0350 46 H25 -3.8623 1.5876 -0.7609 H 1 noname 0.0350 47 H26 -6.6972 0.5466 -1.2998 H 1 noname 0.0372 48 H27 -5.7027 0.1463 0.1211 H 1 noname 0.0372 49 H28 -2.4293 1.9176 -0.2584 H 1 noname 0.0623 50 H29 -2.4019 4.7643 -0.7252 H 1 noname 0.0659 51 H30 -9.2948 -0.3114 0.8597 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 21 1 3 2 51 1 4 3 21 2 5 4 5 1 6 4 6 1 7 4 22 1 8 4 23 1 9 5 7 1 10 5 24 1 11 5 25 1 12 6 8 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 12 1 25 10 34 1 26 10 35 1 27 11 13 1 28 11 36 1 29 11 37 1 30 12 38 1 31 12 39 1 32 12 40 1 33 13 14 2 34 13 41 1 35 14 17 1 36 14 42 1 37 15 16 1 38 15 18 1 39 15 43 1 40 15 44 1 41 16 19 1 42 16 45 1 43 16 46 1 44 17 20 2 45 17 49 1 46 18 21 1 47 18 47 1 48 18 48 1 49 19 20 1 50 20 50 1 @SUBSTRUCTURE 1 noname 1