@MOLECULE DB04693 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0397 -6.8195 1.5879 O.2 1 noname -0.2994 2 C1 0.4033 -5.6792 1.8447 C.2 1 noname 0.1327 3 C2 -0.3811 -4.6112 2.6797 C.3 1 noname 0.0092 4 C3 1.8017 -5.1643 1.3665 C.3 1 noname 0.0063 5 C4 0.4779 -3.9506 3.7979 C.3 1 noname -0.0314 6 C5 2.6239 -4.3416 2.4254 C.3 1 noname -0.0430 7 C6 1.6873 -3.2451 3.0420 C.3 1 noname -0.0346 8 C7 -0.4204 -2.9832 4.6808 C.3 1 noname -0.0494 9 C8 2.2649 -1.9844 3.7727 C.3 1 noname -0.0351 10 C9 0.1409 -1.5721 5.1157 C.3 1 noname -0.0496 11 C10 0.9753 -1.0618 3.9208 C.3 1 noname -0.0345 12 C11 3.5120 -1.3328 3.0772 C.3 1 noname -0.0489 13 C12 1.1887 0.4586 3.7424 C.3 1 noname -0.0255 14 C13 3.4965 0.2208 2.8504 C.3 1 noname -0.0403 15 C14 2.0809 0.7701 2.5018 C.3 1 noname 0.0293 16 C15 -0.0317 1.4021 3.6677 C.3 1 noname -0.0423 17 C16 1.9909 2.3008 2.5460 C.2 1 noname 0.1370 18 C17 1.6417 0.3128 1.0654 C.3 1 noname -0.0524 19 C18 0.6050 2.6869 3.1216 C.3 1 noname 0.0069 20 O2 2.8813 3.0986 2.1809 O.2 1 noname -0.2972 21 H1 -0.6320 -3.8099 1.9847 H 1 noname 0.0349 22 H2 -1.1737 -5.1539 3.1949 H 1 noname 0.0349 23 H3 2.3891 -6.0621 1.1743 H 1 noname 0.0346 24 H4 1.5903 -4.4673 0.5556 H 1 noname 0.0346 25 H5 0.8710 -4.6771 4.5091 H 1 noname 0.0310 26 H6 2.8826 -5.0279 3.2317 H 1 noname 0.0274 27 H7 3.4104 -3.8181 1.8819 H 1 noname 0.0274 28 H8 1.3765 -2.6930 2.1551 H 1 noname 0.0308 29 H9 -1.2783 -2.7511 4.0497 H 1 noname 0.0270 30 H10 -0.5632 -3.5193 5.6191 H 1 noname 0.0270 31 H11 2.7296 -2.2193 4.7303 H 1 noname 0.0308 32 H12 -0.7060 -0.8953 5.2292 H 1 noname 0.0270 33 H13 0.8297 -1.7272 5.9462 H 1 noname 0.0270 34 H14 0.3125 -1.1486 3.0599 H 1 noname 0.0309 35 H15 4.3405 -1.5089 3.7633 H 1 noname 0.0270 36 H16 3.5325 -1.7633 2.0761 H 1 noname 0.0270 37 H17 1.6472 0.6834 4.7054 H 1 noname 0.0316 38 H18 3.7635 0.6700 3.8069 H 1 noname 0.0277 39 H19 4.1130 0.4053 1.9706 H 1 noname 0.0277 40 H20 -0.7222 1.0161 2.9178 H 1 noname 0.0274 41 H21 -0.3813 1.5968 4.6816 H 1 noname 0.0274 42 H22 1.6276 -0.7761 1.0192 H 1 noname 0.0240 43 H23 0.6452 0.6986 0.8501 H 1 noname 0.0240 44 H24 2.3474 0.6986 0.3297 H 1 noname 0.0240 45 H25 -0.0128 3.0220 2.2885 H 1 noname 0.0346 46 H26 0.7770 3.3463 3.9724 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 2 23 17 19 1 24 3 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 @SUBSTRUCTURE 1 noname 1