@MOLECULE DB01479 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9850 -1.3553 -1.5487 O.3 1 noname -0.3895 2 C1 -0.8450 -0.9124 -0.8122 C.3 1 noname 0.0677 3 C2 0.0654 0.1653 -1.5471 C.3 1 noname -0.0008 4 C3 0.0815 -2.1133 -0.4853 C.3 1 noname -0.0236 5 C4 -1.5154 -0.5383 0.5308 C.3 1 noname -0.0355 6 C5 1.4037 -0.1380 -0.7791 C.3 1 noname -0.0300 7 C6 -0.2137 1.7077 -1.3500 C.3 1 noname -0.0445 8 C7 0.0604 -0.1372 -3.1036 C.3 1 noname -0.0566 9 C8 1.5410 -1.6712 -0.6663 C.3 1 noname -0.0468 10 C9 2.6261 0.6401 -1.3632 C.3 1 noname -0.0345 11 C10 0.8999 2.6436 -1.9093 C.3 1 noname -0.0490 12 C11 2.3316 2.2052 -1.5130 C.3 1 noname -0.0326 13 C12 3.9909 0.5112 -0.6367 C.3 1 noname -0.0496 14 C13 3.3411 2.8295 -2.5299 C.3 1 noname -0.0264 15 C14 5.0685 1.0547 -1.6103 C.3 1 noname -0.0495 16 C15 4.8039 2.5528 -2.0093 C.3 1 noname -0.0332 17 C16 3.1082 4.3391 -2.6183 C.3 1 noname -0.0449 18 C17 3.1325 2.1480 -3.8838 C.3 1 noname -0.0591 19 C18 5.8143 2.9829 -3.0746 C.3 1 noname -0.0236 20 C19 4.1195 4.9553 -3.5870 C.3 1 noname -0.0264 21 C20 5.4929 4.2669 -3.8329 C.3 1 noname 0.0544 22 O2 6.5368 5.2085 -3.6333 O.3 1 noname -0.3930 23 H1 -2.6758 -1.6237 -0.9384 H 1 noname 0.2108 24 H2 -0.0495 -2.3411 0.5725 H 1 noname 0.0296 25 H3 -0.1103 -2.8803 -1.2358 H 1 noname 0.0296 26 H4 -1.7838 -1.4476 1.0686 H 1 noname 0.0260 27 H5 -0.8211 0.0481 1.1325 H 1 noname 0.0260 28 H6 -2.4137 0.0481 0.3376 H 1 noname 0.0260 29 H7 1.3861 0.2353 0.2449 H 1 noname 0.0312 30 H8 -1.1023 1.9291 -1.9411 H 1 noname 0.0273 31 H9 -0.2196 1.8757 -0.2731 H 1 noname 0.0273 32 H10 0.0598 -1.2153 -3.2642 H 1 noname 0.0237 33 H11 -0.8311 0.2979 -3.5553 H 1 noname 0.0237 34 H12 0.9489 0.2979 -3.5611 H 1 noname 0.0237 35 H13 2.0833 -1.9013 0.2508 H 1 noname 0.0271 36 H14 1.8980 -2.0556 -1.6217 H 1 noname 0.0271 37 H15 2.7494 0.1061 -2.3054 H 1 noname 0.0309 38 H16 0.8517 2.5537 -2.9945 H 1 noname 0.0270 39 H17 0.7445 3.6128 -1.4353 H 1 noname 0.0270 40 H18 2.4335 2.6062 -0.5046 H 1 noname 0.0311 41 H19 3.9652 1.1784 0.2248 H 1 noname 0.0270 42 H20 4.1859 -0.5521 -0.4970 H 1 noname 0.0270 43 H21 6.0066 1.0437 -1.0553 H 1 noname 0.0270 44 H22 4.9691 0.4692 -2.5243 H 1 noname 0.0270 45 H23 4.9462 3.1522 -1.1101 H 1 noname 0.0309 46 H24 2.1222 4.4800 -3.0610 H 1 noname 0.0273 47 H25 3.3266 4.7494 -1.6323 H 1 noname 0.0273 48 H26 3.1527 1.0661 -3.7529 H 1 noname 0.0236 49 H27 2.1685 2.4462 -4.2960 H 1 noname 0.0236 50 H28 3.9277 2.4462 -4.5670 H 1 noname 0.0236 51 H29 6.7348 3.1945 -2.5305 H 1 noname 0.0296 52 H30 5.7947 2.1938 -3.8263 H 1 noname 0.0296 53 H31 3.6148 4.9214 -4.5526 H 1 noname 0.0293 54 H32 4.3670 5.9157 -3.1349 H 1 noname 0.0293 55 H33 5.4998 3.9656 -4.8804 H 1 noname 0.0600 56 H34 6.6776 5.3355 -2.6922 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 10 12 1 13 10 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 19 21 1 24 20 21 1 25 21 22 1 26 1 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 21 55 1 59 22 56 1 @SUBSTRUCTURE 1 noname 1