@MOLECULE 71315683 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.7799 -2.0041 -0.2671 O.3 1 noname -0.2668 2 O2 2.2677 -5.1762 -1.3502 O.3 1 noname -0.3892 3 O3 10.8319 0.6841 0.1159 O.2 1 noname -0.2762 4 O4 6.9144 -3.0162 2.5490 O.2 1 noname -0.2955 5 N1 0.5346 -4.8095 0.8194 N.3 1 noname -0.3143 6 N2 8.9277 -0.1219 -0.7345 N.3 1 noname -0.1408 7 C1 2.2353 -3.9193 -0.6997 C.3 1 noname 0.0904 8 C2 1.8485 -4.1706 0.7650 C.3 1 noname 0.0236 9 C3 3.6298 -3.3072 -0.8649 C.3 1 noname 0.0806 10 C4 5.0875 -1.6355 -0.3689 C.2 1 noname 0.0358 11 C5 6.1033 -2.1033 0.5305 C.2 1 noname 0.0157 12 C6 0.1663 -5.0487 2.2139 C.3 1 noname -0.0075 13 C7 7.7099 -0.7238 -0.7516 C.2 1 noname -0.0219 14 C8 7.4195 -1.7547 0.1727 C.2 1 noname 0.0120 15 C9 5.3955 -0.7536 -1.4331 C.2 1 noname -0.0112 16 C10 6.7087 -0.2601 -1.6095 C.2 1 noname -0.0094 17 C11 9.4292 0.0461 1.8193 C.3 1 noname 0.0213 18 C12 8.0717 0.5061 2.3882 C.3 1 noname -0.0479 19 C13 9.7057 0.1948 0.3611 C.2 1 noname 0.1286 20 C14 -1.2087 -5.7173 2.2707 C.3 1 noname -0.0527 21 C15 5.9330 -2.8165 1.7879 C.2 1 noname 0.1060 22 C16 8.0368 0.2482 3.8959 C.3 1 noname -0.0649 23 C17 4.6892 -3.3062 2.4097 C.3 1 noname -0.0009 24 H1 1.4885 -3.2580 -1.1391 H 1 noname 0.0638 25 H2 1.8133 -3.2213 1.2995 H 1 noname 0.0455 26 H3 2.5887 -4.8220 1.2297 H 1 noname 0.0455 27 H4 3.8791 -3.2518 -1.9245 H 1 noname 0.0599 28 H5 4.3715 -3.9701 -0.4193 H 1 noname 0.0599 29 H6 -0.1595 -4.1987 0.3837 H 1 noname 0.1223 30 H7 0.1311 -4.0994 2.7484 H 1 noname 0.0425 31 H8 0.9065 -5.7001 2.6785 H 1 noname 0.0425 32 H9 8.2131 -2.1998 0.6415 H 1 noname 0.0647 33 H10 4.6600 -0.3952 -2.0723 H 1 noname 0.0650 34 H11 6.9048 0.4394 -2.3257 H 1 noname 0.0640 35 H12 9.6200 -0.9835 2.1221 H 1 noname 0.0361 36 H13 10.2275 0.5563 2.3581 H 1 noname 0.0361 37 H14 2.5125 -5.0510 -2.2908 H 1 noname 0.2106 38 H15 9.3075 0.1444 -1.5909 H 1 noname 0.1370 39 H16 7.2681 -0.0504 1.9058 H 1 noname 0.0268 40 H17 7.9405 1.5714 2.1987 H 1 noname 0.0268 41 H18 -1.4833 -5.8956 3.3104 H 1 noname 0.0243 42 H19 -1.9489 -5.0659 1.8061 H 1 noname 0.0243 43 H20 -1.1735 -6.6666 1.7362 H 1 noname 0.0243 44 H21 7.0773 0.5733 4.2981 H 1 noname 0.0230 45 H22 8.1680 -0.8171 4.0854 H 1 noname 0.0230 46 H23 8.8403 0.8047 4.3784 H 1 noname 0.0230 47 H24 3.9894 -2.4782 2.5234 H 1 noname 0.0313 48 H25 4.2441 -4.0736 1.7764 H 1 noname 0.0313 49 H26 4.9143 -3.7287 3.3889 H 1 noname 0.0313 @BOND 1 1 9 1 2 1 10 1 3 2 7 1 4 2 37 1 5 3 19 2 6 4 21 2 7 5 8 1 8 5 12 1 9 5 29 1 10 6 13 1 11 6 19 1 12 6 38 1 13 7 8 1 14 7 9 1 15 7 24 1 16 8 25 1 17 8 26 1 18 9 27 1 19 9 28 1 20 10 11 2 21 10 15 1 22 11 14 1 23 11 21 1 24 12 20 1 25 12 30 1 26 12 31 1 27 13 14 2 28 13 16 1 29 14 32 1 30 15 16 2 31 15 33 1 32 16 34 1 33 17 18 1 34 17 19 1 35 17 35 1 36 17 36 1 37 18 22 1 38 18 39 1 39 18 40 1 40 20 41 1 41 20 42 1 42 20 43 1 43 21 23 1 44 22 44 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 23 49 1 @SUBSTRUCTURE 1 noname 1