@MOLECULE DB04258 79 81 1 SMALL USER_CHARGES @ATOM 1 O1 7.1843 5.9588 -12.6332 O.3 1 noname -0.3857 2 C1 6.6762 6.7084 -11.5394 C.3 1 noname 0.0827 3 C2 6.8343 5.9577 -10.3327 C.2 1 noname -0.0571 4 C3 5.1918 7.0010 -11.7673 C.3 1 noname -0.0233 5 C4 7.4440 8.0267 -11.4242 C.3 1 noname -0.0233 6 C5 8.0480 5.5887 -9.9332 C.2 1 noname -0.0621 7 C6 4.4240 5.6827 -11.8826 C.3 1 noname -0.0623 8 C7 7.2749 8.8300 -12.7154 C.3 1 noname -0.0623 9 C8 8.1950 4.8905 -8.8108 C.2 1 noname -0.0693 10 C9 9.4087 4.5215 -8.4113 C.2 1 noname -0.0758 11 C10 9.5778 3.7183 -7.1201 C.3 1 noname -0.0225 12 C11 10.4674 4.5091 -6.1341 C.3 1 noname -0.0293 13 C12 10.1948 2.4629 -7.4171 C.3 1 noname -0.0587 14 C13 10.8219 3.9364 -4.7137 C.3 1 noname -0.0226 15 C14 9.8203 5.8954 -5.9663 C.3 1 noname -0.0487 16 C15 10.3620 5.1111 -3.7820 C.3 1 noname -0.0143 17 C16 12.3793 3.7048 -4.7090 C.3 1 noname -0.0467 18 C17 10.1303 2.6216 -4.2150 C.3 1 noname -0.0588 19 C18 10.2715 6.4049 -4.6063 C.3 1 noname -0.0458 20 C19 11.1899 5.2837 -2.6049 C.2 1 noname -0.0647 21 C20 13.0361 3.7791 -3.2969 C.3 1 noname -0.0490 22 C21 10.4888 5.4954 -1.4918 C.2 1 noname -0.0614 23 C22 12.6451 5.1196 -2.6437 C.3 1 noname -0.0314 24 C23 10.9414 5.5962 -0.2301 C.2 1 noname -0.0538 25 C24 10.1787 5.9195 0.8212 C.2 1 noname -0.0448 26 C25 10.8722 5.8544 2.1226 C.2 1 noname -0.0501 27 C26 8.7513 6.3034 0.7013 C.3 1 noname -0.0012 28 C27 12.1576 5.5256 2.2158 C.2 1 noname -0.0693 29 C28 10.0116 6.1939 3.3906 C.3 1 noname 0.0813 30 C29 8.3271 7.4052 1.7121 C.3 1 noname 0.0609 31 O2 10.8450 6.7622 4.3900 O.3 1 noname -0.3882 32 C30 8.7597 7.0992 3.1814 C.3 1 noname 0.0038 33 O3 6.9187 7.5787 1.6596 O.3 1 noname -0.3925 34 H1 7.0975 5.0212 -12.4464 H 1 noname 0.2112 35 H2 6.0021 5.6567 -9.6963 H 1 noname 0.0605 36 H3 4.8279 7.4996 -10.8690 H 1 noname 0.0296 37 H4 5.1137 7.4963 -12.7352 H 1 noname 0.0296 38 H5 6.9654 8.6014 -10.6312 H 1 noname 0.0296 39 H6 8.5007 7.7699 -11.3495 H 1 noname 0.0296 40 H7 8.9222 5.8586 -10.5256 H 1 noname 0.0620 41 H8 4.2027 5.3027 -10.8852 H 1 noname 0.0231 42 H9 3.4921 5.8509 -12.4223 H 1 noname 0.0231 43 H10 5.0302 4.9551 -12.4223 H 1 noname 0.0231 44 H11 7.1647 8.1461 -13.5569 H 1 noname 0.0231 45 H12 6.3874 9.4581 -12.6389 H 1 noname 0.0231 46 H13 8.1523 9.4581 -12.8701 H 1 noname 0.0231 47 H14 7.3207 4.6206 -8.2183 H 1 noname 0.0619 48 H15 10.1992 4.8501 -9.0860 H 1 noname 0.0578 49 H16 8.6094 3.4730 -6.6841 H 1 noname 0.0346 50 H17 11.4385 4.4903 -6.6288 H 1 noname 0.0314 51 H18 10.4457 1.9524 -6.4872 H 1 noname 0.0236 52 H19 9.5058 1.8471 -7.9951 H 1 noname 0.0236 53 H20 11.1033 2.6322 -7.9951 H 1 noname 0.0236 54 H21 10.2504 6.5555 -6.7195 H 1 noname 0.0270 55 H22 8.7406 5.7538 -5.9182 H 1 noname 0.0270 56 H23 9.4035 4.8774 -3.3186 H 1 noname 0.0354 57 H24 12.5300 2.6797 -5.0476 H 1 noname 0.0272 58 H25 12.8064 4.5336 -5.2736 H 1 noname 0.0272 59 H26 10.1222 2.6062 -3.1252 H 1 noname 0.0236 60 H27 9.1062 2.5864 -4.5866 H 1 noname 0.0236 61 H28 10.6815 1.7578 -4.5866 H 1 noname 0.0236 62 H29 11.2756 6.8151 -4.7144 H 1 noname 0.0273 63 H30 9.4727 7.0209 -4.1933 H 1 noname 0.0273 64 H31 12.5875 2.9914 -2.6917 H 1 noname 0.0270 65 H32 14.1157 3.8044 -3.4453 H 1 noname 0.0270 66 H33 9.4126 5.5987 -1.6305 H 1 noname 0.0622 67 H34 13.0108 5.9156 -3.2922 H 1 noname 0.0312 68 H35 12.9613 5.0772 -1.6014 H 1 noname 0.0312 69 H36 11.9983 5.4027 -0.0472 H 1 noname 0.0625 70 H37 8.6563 6.7350 -0.2951 H 1 noname 0.0342 71 H38 8.1929 5.4041 0.9612 H 1 noname 0.0342 72 H39 12.4503 4.4763 2.2539 H 1 noname 0.0541 73 H40 12.9182 6.3053 2.2539 H 1 noname 0.0541 74 H41 9.6431 5.2485 3.7888 H 1 noname 0.0652 75 H42 8.7531 8.3583 1.3984 H 1 noname 0.0604 76 H43 10.5066 6.5314 5.2582 H 1 noname 0.2109 77 H44 7.9302 6.5364 3.6095 H 1 noname 0.0323 78 H45 9.0372 8.0656 3.6021 H 1 noname 0.0323 79 H46 6.5682 7.6219 2.5523 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 11 13 1 13 12 14 1 14 12 15 1 15 14 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 16 20 1 20 16 19 1 21 17 21 1 22 20 22 2 23 20 23 1 24 21 23 1 25 22 24 1 26 24 25 2 27 25 26 1 28 25 27 1 29 26 28 2 30 26 29 1 31 27 30 1 32 29 31 1 33 29 32 1 34 30 33 1 35 30 32 1 36 1 34 1 37 3 35 1 38 4 36 1 39 4 37 1 40 5 38 1 41 5 39 1 42 6 40 1 43 7 41 1 44 7 42 1 45 7 43 1 46 8 44 1 47 8 45 1 48 8 46 1 49 9 47 1 50 10 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 13 52 1 55 13 53 1 56 15 54 1 57 15 55 1 58 16 56 1 59 17 57 1 60 17 58 1 61 18 59 1 62 18 60 1 63 18 61 1 64 19 62 1 65 19 63 1 66 21 64 1 67 21 65 1 68 22 66 1 69 23 67 1 70 23 68 1 71 24 69 1 72 27 70 1 73 27 71 1 74 28 72 1 75 28 73 1 76 29 74 1 77 30 75 1 78 31 76 1 79 32 77 1 80 32 78 1 81 33 79 1 @SUBSTRUCTURE 1 noname 1