@MOLECULE 119057577 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0320 3.8001 -0.7104 O.3 1 noname -0.2049 2 O2 -4.5818 5.1368 0.3771 O.2 1 noname -0.2540 3 O3 -9.4153 3.9987 -3.1450 O.3 1 noname -0.3961 4 C1 3.2955 1.3585 1.6119 C.3 1 noname -0.0533 5 C2 4.5647 1.8795 2.2890 C.3 1 noname -0.0533 6 C3 2.2068 2.4317 1.6744 C.3 1 noname -0.0533 7 C4 5.6534 0.8064 2.2265 C.3 1 noname -0.0533 8 C5 0.9376 1.9106 0.9973 C.3 1 noname -0.0533 9 C6 6.9226 1.3274 2.9037 C.3 1 noname -0.0533 10 C7 -0.1511 2.9838 1.0598 C.3 1 noname -0.0533 11 C8 8.0114 0.2542 2.8411 C.3 1 noname -0.0533 12 C9 -1.4203 2.4627 0.3827 C.3 1 noname -0.0528 13 C10 9.2806 0.7753 3.5183 C.3 1 noname -0.0533 14 C11 -2.5091 3.5359 0.4452 C.3 1 noname -0.0439 15 C12 10.3693 -0.2979 3.4558 C.3 1 noname -0.0535 16 C13 -3.7783 3.0149 -0.2320 C.3 1 noname 0.0337 17 C14 11.6385 0.2232 4.1329 C.3 1 noname -0.0561 18 C15 -4.8172 4.0389 -0.1723 C.2 1 noname 0.1408 19 C16 12.7272 -0.8500 4.0704 C.3 1 noname -0.0654 20 C17 -7.1861 4.4184 -0.1606 C.3 1 noname 0.0667 21 C18 -8.4226 3.9832 -0.9495 C.3 1 noname -0.0030 22 C19 -7.3411 3.9990 1.3027 C.3 1 noname -0.0380 23 C20 -8.2677 4.4026 -2.4128 C.3 1 noname 0.0456 24 H1 2.9513 0.4613 2.1264 H 1 noname 0.0266 25 H2 3.5111 1.1199 0.5704 H 1 noname 0.0266 26 H3 4.3491 2.1181 3.3305 H 1 noname 0.0266 27 H4 4.9089 2.7767 1.7745 H 1 noname 0.0266 28 H5 1.9912 2.6702 2.7159 H 1 noname 0.0266 29 H6 2.5510 3.3288 1.1599 H 1 noname 0.0266 30 H7 5.3092 -0.0908 2.7410 H 1 noname 0.0266 31 H8 5.8690 0.5678 1.1850 H 1 noname 0.0266 32 H9 0.5934 1.0134 1.5118 H 1 noname 0.0266 33 H10 1.1532 1.6720 -0.0442 H 1 noname 0.0266 34 H11 6.7070 1.5660 3.9452 H 1 noname 0.0266 35 H12 7.2668 2.2246 2.3892 H 1 noname 0.0266 36 H13 -0.3668 3.2223 2.1013 H 1 noname 0.0266 37 H14 0.1931 3.8809 0.5453 H 1 noname 0.0266 38 H15 7.6672 -0.6429 3.3556 H 1 noname 0.0266 39 H16 8.2270 0.0157 1.7996 H 1 noname 0.0266 40 H17 -1.7645 1.5656 0.8972 H 1 noname 0.0267 41 H18 -1.2047 2.2242 -0.6588 H 1 noname 0.0267 42 H19 9.0649 1.0139 4.5598 H 1 noname 0.0266 43 H20 9.6247 1.6725 3.0038 H 1 noname 0.0266 44 H21 -2.7247 3.7745 1.4867 H 1 noname 0.0272 45 H22 -2.1649 4.4331 -0.0693 H 1 noname 0.0272 46 H23 10.0251 -1.1950 3.9703 H 1 noname 0.0266 47 H24 10.5849 -0.5364 2.4143 H 1 noname 0.0266 48 H25 -4.1225 2.1177 0.2826 H 1 noname 0.0372 49 H26 -3.5627 2.7763 -1.2735 H 1 noname 0.0372 50 H27 11.4229 0.4617 5.1744 H 1 noname 0.0264 51 H28 11.9827 1.1203 3.6184 H 1 noname 0.0264 52 H29 13.6314 -0.4788 4.5528 H 1 noname 0.0230 53 H30 12.3830 -1.7472 4.5849 H 1 noname 0.0230 54 H31 12.9428 -1.0886 3.0289 H 1 noname 0.0230 55 H32 -7.0806 5.5017 -0.2188 H 1 noname 0.0607 56 H33 -9.3085 4.4578 -0.5275 H 1 noname 0.0316 57 H34 -8.5282 2.8999 -0.8913 H 1 noname 0.0316 58 H35 -8.2270 4.4736 1.7247 H 1 noname 0.0257 59 H36 -7.4466 2.9157 1.3609 H 1 noname 0.0257 60 H37 -6.4601 4.3091 1.8647 H 1 noname 0.0257 61 H38 -8.1621 5.4859 -2.4710 H 1 noname 0.0564 62 H39 -7.3818 3.9280 -2.8348 H 1 noname 0.0564 63 H40 -9.3160 4.2673 -4.0822 H 1 noname 0.2100 @BOND 1 1 18 1 2 1 20 1 3 2 18 2 4 3 23 1 5 3 63 1 6 4 5 1 7 4 6 1 8 4 24 1 9 4 25 1 10 5 7 1 11 5 26 1 12 5 27 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 10 1 20 8 32 1 21 8 33 1 22 9 11 1 23 9 34 1 24 9 35 1 25 10 12 1 26 10 36 1 27 10 37 1 28 11 13 1 29 11 38 1 30 11 39 1 31 12 14 1 32 12 40 1 33 12 41 1 34 13 15 1 35 13 42 1 36 13 43 1 37 14 16 1 38 14 44 1 39 14 45 1 40 15 17 1 41 15 46 1 42 15 47 1 43 16 18 1 44 16 48 1 45 16 49 1 46 17 19 1 47 17 50 1 48 17 51 1 49 19 52 1 50 19 53 1 51 19 54 1 52 20 21 1 53 20 22 1 54 20 55 1 55 21 23 1 56 21 56 1 57 21 57 1 58 22 58 1 59 22 59 1 60 22 60 1 61 23 61 1 62 23 62 1 @SUBSTRUCTURE 1 noname 1