@MOLECULE 118984392 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.6211 -0.9254 1.2752 O.3 1 noname -0.2031 2 O2 2.0089 -2.0033 -0.0563 O.2 1 noname -0.2501 3 N1 5.6558 -3.7673 2.4324 N.3 1 noname -0.3009 4 C1 0.6149 0.4426 -0.7415 C.3 1 noname -0.0219 5 C2 -0.2403 1.2548 1.1076 C.3 1 noname -0.0397 6 C3 1.8963 0.4608 0.2123 C.3 1 noname 0.0843 7 C4 -0.1175 1.7197 -0.3412 C.3 1 noname -0.0462 8 C5 1.1980 0.9194 1.5461 C.3 1 noname -0.0309 9 C6 -0.5195 -0.5803 -0.4372 C.3 1 noname -0.0488 10 C7 -1.0105 -0.0768 0.9358 C.3 1 noname -0.0501 11 C8 2.9890 1.4096 -0.3412 C.2 1 noname -0.0479 12 C9 2.4844 -0.9592 0.4398 C.2 1 noname 0.1460 13 C10 3.5413 1.1557 -1.6590 C.2 1 noname -0.0527 14 C11 3.4813 2.5677 0.3672 C.2 1 noname -0.0527 15 C12 4.0509 -2.2535 1.2548 C.3 1 noname 0.0692 16 C13 4.5068 2.0141 -2.2583 C.2 1 noname -0.0594 17 C14 4.4449 3.4500 -0.1923 C.2 1 noname -0.0594 18 C15 5.1951 -2.3726 2.2690 C.3 1 noname 0.0224 19 C16 4.9387 3.1564 -1.5055 C.2 1 noname -0.0613 20 C17 6.8055 -3.8852 3.3449 C.3 1 noname -0.0016 21 C18 4.6914 -4.5868 3.1753 C.3 1 noname -0.0016 22 C19 5.4745 -5.8847 3.3554 C.3 1 noname -0.0392 23 C20 6.8788 -5.3766 3.6864 C.3 1 noname -0.0392 24 H1 0.8538 0.4212 -1.8061 H 1 noname 0.0317 25 H2 -0.7441 1.9976 1.7434 H 1 noname 0.0303 26 H3 -1.1045 1.7326 -0.8036 H 1 noname 0.0272 27 H4 0.4432 2.6475 -0.4548 H 1 noname 0.0272 28 H5 1.1785 0.0878 2.2505 H 1 noname 0.0284 29 H6 1.7332 1.7761 1.9556 H 1 noname 0.0284 30 H7 -1.3169 -0.4678 -1.1718 H 1 noname 0.0270 31 H8 -0.1875 -1.6185 -0.4328 H 1 noname 0.0270 32 H9 -2.0803 0.1259 0.8871 H 1 noname 0.0269 33 H10 -0.7636 -0.7477 1.7586 H 1 noname 0.0269 34 H11 3.2268 0.3334 -2.1742 H 1 noname 0.0625 35 H12 3.1245 2.7594 1.3033 H 1 noname 0.0625 36 H13 3.2305 -2.9055 1.5544 H 1 noname 0.0586 37 H14 4.3539 -2.5704 0.2568 H 1 noname 0.0586 38 H15 4.8778 1.8236 -3.1892 H 1 noname 0.0622 39 H16 4.7743 4.2657 0.3240 H 1 noname 0.0622 40 H17 4.8683 -1.9826 3.2329 H 1 noname 0.0454 41 H18 6.0222 -1.7467 1.9338 H 1 noname 0.0454 42 H19 5.6253 3.7855 -1.9217 H 1 noname 0.0622 43 H20 6.6092 -3.3139 4.2523 H 1 noname 0.0430 44 H21 7.7224 -3.4691 2.9276 H 1 noname 0.0430 45 H22 3.8170 -4.7736 2.5520 H 1 noname 0.0430 46 H23 4.4580 -4.1131 4.1289 H 1 noname 0.0430 47 H24 5.0764 -6.4339 4.2087 H 1 noname 0.0280 48 H25 7.0664 -5.4962 4.7534 H 1 noname 0.0280 49 H26 7.6115 -5.9461 3.1147 H 1 noname 0.0280 50 H27 5.4925 -6.4403 2.4178 H 1 noname 0.0280 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 18 1 5 3 20 1 6 3 21 1 7 4 6 1 8 4 7 1 9 4 9 1 10 4 24 1 11 5 7 1 12 5 8 1 13 5 10 1 14 5 25 1 15 6 8 1 16 6 11 1 17 6 12 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 10 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 2 28 11 14 1 29 13 16 1 30 13 34 1 31 14 17 2 32 14 35 1 33 15 18 1 34 15 36 1 35 15 37 1 36 16 19 2 37 16 38 1 38 17 19 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 20 23 1 44 20 43 1 45 20 44 1 46 21 22 1 47 21 45 1 48 21 46 1 49 22 23 1 50 22 47 1 51 22 50 1 52 23 48 1 53 23 49 1 @SUBSTRUCTURE 1 noname 1