@MOLECULE 76958380 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.2795 -5.5533 -2.2789 O.3 1 noname -0.3817 2 O2 4.3221 -4.2901 -0.6507 O.2 1 noname -0.2875 3 O3 -4.6778 1.5592 2.4848 O.2 1 noname -0.3011 4 C1 1.3152 -2.2453 -0.8655 C.3 1 noname -0.0227 5 C2 0.4099 -0.9583 -0.9308 C.3 1 noname -0.0333 6 C3 0.9927 -3.3459 -1.9486 C.3 1 noname 0.0067 7 C4 -1.0791 -1.4527 -0.6927 C.3 1 noname -0.0290 8 C5 -2.1175 -0.2855 -0.3720 C.3 1 noname -0.0073 9 C6 -0.5417 -3.6579 -2.0097 C.3 1 noname -0.0441 10 C7 -1.4562 -2.3978 -1.8932 C.3 1 noname -0.0487 11 C8 1.9119 -4.5055 -1.3587 C.3 1 noname 0.1256 12 C9 0.8491 0.1070 0.1128 C.3 1 noname -0.0435 13 C10 2.8605 -2.2526 -0.7823 C.3 1 noname 0.0128 14 C11 -0.1926 0.9078 0.9253 C.3 1 noname -0.0218 15 C12 -1.6305 0.5964 0.7459 C.2 1 noname -0.0322 16 C13 3.2132 -3.7655 -0.8908 C.2 1 noname 0.1559 17 C14 1.3726 -2.9585 -3.4260 C.3 1 noname -0.0562 18 C15 -3.4975 -0.9729 0.0286 C.3 1 noname -0.0366 19 C16 -2.3187 0.6800 -1.5925 C.3 1 noname -0.0556 20 C17 1.3641 -5.3222 -0.1286 C.3 1 noname -0.0283 21 C18 -4.5638 -0.0307 0.6362 C.3 1 noname 0.0110 22 C19 -2.5138 1.1965 1.5902 C.2 1 noname 0.0236 23 C20 0.3002 0.6651 2.3660 C.3 1 noname -0.0587 24 C21 -3.9604 0.9686 1.6488 C.2 1 noname 0.0938 25 H1 1.0671 -2.6064 0.1341 H 1 noname 0.0317 26 H2 0.4843 -0.4766 -1.9085 H 1 noname 0.0309 27 H3 -1.0837 -2.0744 0.2215 H 1 noname 0.0314 28 H4 -0.7997 -4.3679 -1.2240 H 1 noname 0.0273 29 H5 -0.7693 -4.1894 -2.9338 H 1 noname 0.0273 30 H6 -2.4957 -2.7110 -1.7964 H 1 noname 0.0270 31 H7 -1.3669 -1.7962 -2.7978 H 1 noname 0.0270 32 H8 1.5816 -0.3297 0.7915 H 1 noname 0.0275 33 H9 1.4554 0.8374 -0.4230 H 1 noname 0.0275 34 H10 3.1738 -1.8754 0.1912 H 1 noname 0.0350 35 H11 3.3702 -1.7056 -1.5755 H 1 noname 0.0350 36 H12 -0.0040 1.9619 0.7109 H 1 noname 0.0346 37 H13 1.1124 -3.7787 -4.0950 H 1 noname 0.0237 38 H14 0.8248 -2.0629 -3.7190 H 1 noname 0.0237 39 H15 2.4436 -2.7656 -3.4870 H 1 noname 0.0237 40 H16 -3.9152 -1.4824 -0.8397 H 1 noname 0.0280 41 H17 -3.2519 -1.6841 0.8173 H 1 noname 0.0280 42 H18 -3.0342 1.4580 -1.3261 H 1 noname 0.0239 43 H19 -2.6969 0.1148 -2.4444 H 1 noname 0.0239 44 H20 -1.3649 1.1378 -1.8547 H 1 noname 0.0239 45 H21 1.0467 -4.6323 0.6533 H 1 noname 0.0264 46 H22 0.5154 -5.9290 -0.4443 H 1 noname 0.0264 47 H23 2.1511 -5.9706 0.2565 H 1 noname 0.0264 48 H24 -5.3354 -0.6239 1.1270 H 1 noname 0.0350 49 H25 -5.0634 0.5601 -0.1316 H 1 noname 0.0350 50 H26 -2.1410 1.8538 2.2299 H 1 noname 0.0659 51 H27 -0.3551 1.1830 3.0663 H 1 noname 0.0236 52 H28 0.2875 -0.4038 2.5791 H 1 noname 0.0236 53 H29 1.3166 1.0445 2.4711 H 1 noname 0.0236 54 H30 1.4700 -5.9927 -2.6138 H 1 noname 0.2114 @BOND 1 11 1 1 2 1 54 1 3 2 16 2 4 3 24 2 5 4 5 1 6 4 6 1 7 4 13 1 8 4 25 1 9 5 7 1 10 5 12 1 11 5 26 1 12 6 9 1 13 6 11 1 14 6 17 1 15 7 8 1 16 7 10 1 17 7 27 1 18 8 15 1 19 8 18 1 20 8 19 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 30 1 25 10 31 1 26 11 16 1 27 11 20 1 28 12 14 1 29 12 32 1 30 12 33 1 31 13 16 1 32 13 34 1 33 13 35 1 34 14 15 1 35 14 23 1 36 14 36 1 37 15 22 2 38 17 37 1 39 17 38 1 40 17 39 1 41 18 21 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 24 1 51 21 48 1 52 21 49 1 53 22 24 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 @SUBSTRUCTURE 1 noname 1