@MOLECULE 71587765 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2602 4.4899 1.6848 O.3 1 noname 0.0000 2 O2 -3.5871 2.2430 5.7189 O.3 1 noname 0.0000 3 O3 0.2828 1.5435 -0.8841 O.3 1 noname 0.0000 4 O4 0.8076 5.2690 3.5575 O.3 1 noname 0.0000 5 N1 -3.7168 1.2741 4.7848 N.3 1 noname 0.0000 6 C1 -2.5903 2.4175 1.8788 C.3 1 noname 0.0000 7 C2 -2.1307 3.6213 0.9369 C.3 1 noname 0.0000 8 C3 -4.0711 2.4745 2.4068 C.3 1 noname 0.0000 9 C4 -1.6934 2.6355 3.0028 C.2 1 noname 0.0000 10 C5 -4.6274 1.7501 3.6949 C.3 1 noname 0.0000 11 C6 -1.3277 3.2728 -0.3500 C.3 1 noname 0.0000 12 C7 -2.3090 1.0933 1.3546 C.2 1 noname 0.0000 13 C8 -1.5066 1.8271 4.1620 C.2 1 noname 0.0000 14 C9 -0.9411 3.8066 2.8084 C.2 1 noname 0.0000 15 C10 -2.3755 0.6909 4.4830 C.3 1 noname 0.0000 16 C11 -1.1094 1.7809 -0.7030 C.3 1 noname 0.0000 17 C12 -1.6438 0.8257 0.2290 C.2 1 noname 0.0000 18 C13 0.0685 4.1545 3.7415 C.2 1 noname 0.0000 19 C14 -0.4954 2.1634 5.0801 C.2 1 noname 0.0000 20 C15 -4.4870 0.2118 5.4295 C.3 1 noname 0.0000 21 C16 0.2978 3.3246 4.8699 C.2 1 noname 0.0000 22 C17 1.9599 4.9516 2.7907 C.3 1 noname 0.0000 23 H1 -2.9554 4.2563 0.5925 H 1 noname 0.0000 24 H2 -4.7593 2.3181 1.5762 H 1 noname 0.0000 25 H3 -4.1458 3.5199 2.7064 H 1 noname 0.0000 26 H4 -5.4319 2.3449 4.1274 H 1 noname 0.0000 27 H5 -5.0440 0.8243 3.2981 H 1 noname 0.0000 28 H6 -1.7685 3.7875 -1.2038 H 1 noname 0.0000 29 H7 -0.3478 3.7258 -0.1993 H 1 noname 0.0000 30 H8 -2.6396 0.3209 1.8782 H 1 noname 0.0000 31 H9 -2.4513 0.0350 3.6157 H 1 noname 0.0000 32 H10 -2.0125 0.2124 5.3926 H 1 noname 0.0000 33 H11 -1.6000 1.5654 -1.6557 H 1 noname 0.0000 34 H12 -1.5037 -0.1303 0.0134 H 1 noname 0.0000 35 H13 -0.3311 1.5743 5.8964 H 1 noname 0.0000 36 H14 -4.6309 -0.6098 4.7277 H 1 noname 0.0000 37 H15 -5.4575 0.6017 5.7365 H 1 noname 0.0000 38 H16 -3.9468 -0.1486 6.3050 H 1 noname 0.0000 39 H17 1.0351 3.5625 5.5334 H 1 noname 0.0000 40 H18 0.6182 2.1070 -1.6123 H 1 noname 0.0000 41 H19 2.5566 5.8516 2.6421 H 1 noname 0.0000 42 H20 1.6541 4.5545 1.8227 H 1 noname 0.0000 43 H21 2.5533 4.2052 3.3186 H 1 noname 0.0000 44 H22 -3.2092 3.0470 5.3053 H 1 noname 0.0000 @BOND 1 1 7 1 2 1 14 1 3 5 2 1 4 2 44 1 5 16 3 1 6 3 40 1 7 4 18 1 8 4 22 1 9 5 10 1 10 5 15 1 11 5 20 1 12 6 7 1 13 6 8 1 14 6 9 1 15 6 12 1 16 7 11 1 17 7 23 1 18 8 10 1 19 8 24 1 20 8 25 1 21 9 13 2 22 9 14 1 23 10 26 1 24 10 27 1 25 11 16 1 26 11 28 1 27 11 29 1 28 12 17 2 29 12 30 1 30 13 15 1 31 13 19 1 32 14 18 2 33 15 31 1 34 15 32 1 35 16 17 1 36 16 33 1 37 17 34 1 38 18 21 1 39 19 21 2 40 19 35 1 41 20 36 1 42 20 37 1 43 20 38 1 44 21 39 1 45 22 41 1 46 22 42 1 47 22 43 1 @SUBSTRUCTURE 1 noname 1