@MOLECULE 71586789 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 1.1244 3.5700 0.1412 O.3 1 noname -0.2870 2 C1 0.9979 -2.0131 -0.1066 C.3 1 noname 0.0147 3 C2 0.6801 -2.5781 1.2793 C.3 1 noname -0.0438 4 C3 0.6455 -4.1062 1.2115 C.3 1 noname -0.0499 5 C4 0.3277 -4.6711 2.5974 C.3 1 noname -0.0445 6 C5 1.0310 -0.5549 -0.0419 C.2 1 noname -0.0664 7 C6 -0.0809 -2.4553 -1.0973 C.3 1 noname -0.0558 8 C7 2.3600 -2.5340 -0.5697 C.3 1 noname -0.0558 9 C8 0.2931 -6.1992 2.5295 C.3 1 noname -0.0535 10 C9 -1.0343 -4.1502 3.0604 C.3 1 noname -0.0625 11 C10 2.2227 0.1013 0.2431 C.2 1 noname -0.0520 12 C11 -0.1293 0.1771 -0.2653 C.2 1 noname -0.0520 13 C12 1.6551 -6.7201 2.0665 C.3 1 noname -0.0651 14 C13 2.2541 1.4896 0.3047 C.2 1 noname -0.0331 15 C14 -0.0979 1.5654 -0.2037 C.2 1 noname -0.0331 16 C15 1.0939 2.2216 0.0813 C.2 1 noname -0.0082 17 H1 -0.2902 -2.2069 1.6092 H 1 noname 0.0275 18 H2 1.4487 -2.2630 1.9851 H 1 noname 0.0275 19 H3 -0.1231 -4.4212 0.5057 H 1 noname 0.0269 20 H4 1.6159 -4.4773 0.8816 H 1 noname 0.0269 21 H5 1.0963 -4.3561 3.3031 H 1 noname 0.0300 22 H6 2.5864 -2.1316 -1.5570 H 1 noname 0.0239 23 H7 2.3353 -3.6227 -0.6180 H 1 noname 0.0239 24 H8 3.1286 -2.2190 0.1361 H 1 noname 0.0239 25 H9 0.1455 -2.0529 -2.0847 H 1 noname 0.0239 26 H10 -1.0512 -2.0842 -0.7674 H 1 noname 0.0239 27 H11 -0.1055 -3.5440 -1.1456 H 1 noname 0.0239 28 H12 -0.4755 -6.5143 1.8238 H 1 noname 0.0266 29 H13 0.0667 -6.6017 3.5169 H 1 noname 0.0266 30 H14 -1.2607 -4.5527 4.0477 H 1 noname 0.0233 31 H15 -1.8029 -4.4652 2.3546 H 1 noname 0.0233 32 H16 -1.0097 -3.0615 3.1087 H 1 noname 0.0233 33 H17 3.0741 -0.4359 0.4071 H 1 noname 0.0626 34 H18 -1.0038 -0.3044 -0.4745 H 1 noname 0.0626 35 H19 1.6305 -7.8088 2.0182 H 1 noname 0.0230 36 H20 1.8815 -6.3177 1.0792 H 1 noname 0.0230 37 H21 2.4237 -6.4051 2.7723 H 1 noname 0.0230 38 H22 3.1287 1.9711 0.5139 H 1 noname 0.0650 39 H23 -0.9493 2.1026 -0.3677 H 1 noname 0.0650 40 H24 2.0344 3.8671 0.3508 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 40 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 8 1 7 3 4 1 8 3 17 1 9 3 18 1 10 4 5 1 11 4 19 1 12 4 20 1 13 5 9 1 14 5 10 1 15 5 21 1 16 6 11 2 17 6 12 1 18 7 25 1 19 7 26 1 20 7 27 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 13 1 25 9 28 1 26 9 29 1 27 10 30 1 28 10 31 1 29 10 32 1 30 11 14 1 31 11 33 1 32 12 15 2 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1 37 14 16 2 38 14 38 1 39 15 16 1 40 15 39 1 @SUBSTRUCTURE 1 noname 1