@MOLECULE DB02659 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5765 9.3399 6.4563 O.2 1 noname -0.2559 2 C1 -0.1644 8.9108 5.3570 C.2 1 noname 0.1348 3 O2 0.7095 9.6410 4.6321 O.3 1 noname -0.2189 4 C2 -0.6280 7.6198 4.8571 C.3 1 noname 0.0337 5 C3 -1.3353 7.8169 3.5148 C.3 1 noname -0.0411 6 C4 -1.8212 6.4640 2.9908 C.3 1 noname -0.0403 7 C5 -2.5350 6.6629 1.6361 C.3 1 noname -0.0306 8 C6 -2.7969 5.8484 3.9958 C.3 1 noname -0.0622 9 C7 -3.1277 5.4311 0.8851 C.3 1 noname -0.0002 10 C8 -1.6970 7.4717 0.6214 C.3 1 noname -0.0492 11 C9 -4.4827 4.9078 1.4955 C.3 1 noname 0.0603 12 C10 -3.4772 6.2205 -0.4194 C.3 1 noname -0.0277 13 C11 -2.1101 4.2248 0.7085 C.3 1 noname -0.0566 14 C12 -2.2601 7.1026 -0.7644 C.3 1 noname -0.0491 15 O3 -5.4034 5.9522 1.8545 O.3 1 noname -0.3924 16 C13 -5.2383 3.9630 0.5317 C.3 1 noname -0.0227 17 C14 -4.1147 5.3285 -1.5125 C.3 1 noname -0.0083 18 C15 -5.3055 4.4215 -0.9805 C.3 1 noname -0.0277 19 C16 -4.5130 6.0415 -2.8291 C.3 1 noname 0.0578 20 C17 -5.6168 3.2576 -2.0370 C.3 1 noname -0.0261 21 O4 -5.5970 6.9499 -2.7060 O.3 1 noname -0.3927 22 C18 -4.8722 5.0165 -3.9306 C.3 1 noname -0.0232 23 C19 -5.8237 3.8280 -3.5231 C.3 1 noname -0.0308 24 C20 -6.8026 2.3303 -1.5661 C.3 1 noname -0.0448 25 C21 -4.4337 2.2453 -2.1134 C.3 1 noname -0.0591 26 C22 -7.3102 4.1800 -3.8073 C.3 1 noname -0.0235 27 C23 -7.7685 1.7905 -2.6554 C.3 1 noname -0.0264 28 C24 -8.1957 2.8895 -3.6718 C.3 1 noname 0.0544 29 O5 -9.5432 3.2637 -3.4258 O.3 1 noname -0.3930 30 H1 1.2896 10.1258 5.2237 H 1 noname 0.2213 31 H2 0.2697 7.0298 4.6726 H 1 noname 0.0372 32 H3 -1.3721 7.2707 5.5731 H 1 noname 0.0372 33 H4 -2.2245 8.4155 3.7125 H 1 noname 0.0275 34 H5 -0.5827 8.1745 2.8121 H 1 noname 0.0275 35 H6 -0.9664 5.7990 2.8671 H 1 noname 0.0303 36 H7 -3.3956 7.2209 2.0050 H 1 noname 0.0312 37 H8 -2.4577 6.0624 5.0094 H 1 noname 0.0233 38 H9 -3.7889 6.2748 3.8471 H 1 noname 0.0233 39 H10 -2.8391 4.7694 3.8471 H 1 noname 0.0233 40 H11 -1.9038 8.5286 0.7899 H 1 noname 0.0270 41 H12 -0.6727 7.1023 0.6696 H 1 noname 0.0270 42 H13 -4.2331 4.4238 2.4397 H 1 noname 0.0606 43 H14 -4.2986 6.9272 -0.3012 H 1 noname 0.0313 44 H15 -1.8036 3.8615 1.6894 H 1 noname 0.0237 45 H16 -2.5944 3.4187 0.1574 H 1 noname 0.0237 46 H17 -1.2339 4.5664 0.1574 H 1 noname 0.0237 47 H18 -2.6247 8.0150 -1.2363 H 1 noname 0.0270 48 H19 -1.5242 6.4815 -1.2750 H 1 noname 0.0270 49 H20 -5.4589 6.0151 2.8108 H 1 noname 0.2104 50 H21 -4.6612 3.0383 0.5360 H 1 noname 0.0296 51 H22 -6.2683 3.9642 0.8882 H 1 noname 0.0296 52 H23 -3.2642 4.7050 -1.7883 H 1 noname 0.0335 53 H24 -6.1734 5.0772 -0.9105 H 1 noname 0.0313 54 H25 -3.6856 6.6985 -3.0971 H 1 noname 0.0603 55 H26 -5.7812 7.1043 -1.7765 H 1 noname 0.2104 56 H27 -5.4251 5.5908 -4.6739 H 1 noname 0.0296 57 H28 -3.9229 4.5516 -4.1967 H 1 noname 0.0296 58 H29 -5.5478 3.0122 -4.1912 H 1 noname 0.0310 59 H30 -6.3267 1.4409 -1.1531 H 1 noname 0.0273 60 H31 -7.4261 2.9595 -0.9309 H 1 noname 0.0273 61 H32 -4.1197 1.9766 -1.1048 H 1 noname 0.0236 62 H33 -4.7557 1.3495 -2.6444 H 1 noname 0.0236 63 H34 -3.5985 2.7020 -2.6444 H 1 noname 0.0236 64 H35 -7.6235 4.8638 -3.0184 H 1 noname 0.0296 65 H36 -7.3612 4.4915 -4.8506 H 1 noname 0.0296 66 H37 -7.2003 1.0548 -3.2248 H 1 noname 0.0293 67 H38 -8.6767 1.4915 -2.1321 H 1 noname 0.0293 68 H39 -8.1656 2.4007 -4.6456 H 1 noname 0.0600 69 H40 -9.6958 3.3061 -2.4789 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 11 15 1 15 11 16 1 16 17 12 1 17 12 14 1 18 18 16 1 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 20 25 1 27 22 23 1 28 23 26 1 29 24 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 8 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 25 63 1 67 26 64 1 68 26 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 29 69 1 @SUBSTRUCTURE 1 noname 1