@MOLECULE 118984434 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0666 1.0976 4.7526 O.3 1 noname -0.2869 2 O2 4.5760 2.9539 -3.0173 O.2 1 noname -0.2994 3 N1 0.3065 3.1002 -1.7247 N.3 1 noname -0.3024 4 C1 0.8482 0.8458 -0.7063 C.3 1 noname -0.0067 5 C2 0.9516 1.5349 0.7473 C.3 1 noname 0.0259 6 C3 -0.2076 1.7156 -1.4968 C.3 1 noname 0.0196 7 C4 1.3912 3.0339 0.6152 C.3 1 noname -0.0303 8 C5 2.1383 0.6956 -1.5793 C.3 1 noname -0.0386 9 C6 -1.6167 1.7999 -0.8320 C.3 1 noname 0.0140 10 C7 -0.4297 1.5236 1.4412 C.2 1 noname -0.0455 11 C8 0.7525 3.8756 -0.5283 C.3 1 noname -0.0009 12 C9 0.4732 -0.6633 -0.7216 C.3 1 noname -0.0573 13 C10 -1.6386 1.6481 0.6363 C.2 1 noname -0.0673 14 C11 2.1606 0.9863 1.6035 C.3 1 noname -0.0549 15 C12 2.7292 2.0790 -1.8583 C.3 1 noname 0.0066 16 C13 -0.6895 3.8743 -2.4637 C.3 1 noname -0.0130 17 C14 -0.6134 1.3708 2.8601 C.2 1 noname -0.0329 18 C15 -2.9489 1.5203 1.1968 C.2 1 noname -0.0533 19 C16 -1.9258 1.2560 3.4194 C.2 1 noname -0.0085 20 C17 3.9328 1.9389 -2.6728 C.2 1 noname 0.1325 21 C18 -3.0831 1.3056 2.5969 C.2 1 noname -0.0387 22 C19 4.3852 0.6133 -3.0848 C.3 1 noname 0.0063 23 C20 5.7923 0.3622 -2.5391 C.3 1 noname -0.0440 24 C21 6.2664 -1.0270 -2.9709 C.3 1 noname -0.0467 25 C22 7.6735 -1.2782 -2.4251 C.3 1 noname -0.0627 26 C23 5.3093 -2.0863 -2.4207 C.3 1 noname -0.0627 27 H1 -0.3679 1.3167 -2.5084 H 1 noname 0.0476 28 H2 1.2410 3.5420 1.5678 H 1 noname 0.0289 29 H3 2.4527 2.9923 0.3709 H 1 noname 0.0289 30 H4 1.8845 0.2120 -2.5226 H 1 noname 0.0277 31 H5 2.8698 0.0890 -1.0454 H 1 noname 0.0277 32 H6 -2.2765 1.0591 -1.2837 H 1 noname 0.0332 33 H7 -2.1137 2.7313 -1.1032 H 1 noname 0.0332 34 H8 -0.0866 4.4481 -0.1329 H 1 noname 0.0430 35 H9 1.4297 4.6682 -0.8464 H 1 noname 0.0430 36 H10 0.4333 -1.0174 -1.7518 H 1 noname 0.0237 37 H11 -0.5010 -0.8004 -0.2524 H 1 noname 0.0237 38 H12 1.2244 -1.2300 -0.1715 H 1 noname 0.0237 39 H13 2.1777 1.4879 2.5711 H 1 noname 0.0240 40 H14 2.0426 -0.0870 1.7528 H 1 noname 0.0240 41 H15 3.0955 1.1794 1.0775 H 1 noname 0.0240 42 H16 1.9978 2.6856 -2.3923 H 1 noname 0.0346 43 H17 2.9831 2.5626 -0.9150 H 1 noname 0.0346 44 H18 -0.3146 4.8842 -2.6298 H 1 noname 0.0394 45 H19 -1.6142 3.9202 -1.8883 H 1 noname 0.0394 46 H20 -0.8824 3.3958 -3.4238 H 1 noname 0.0394 47 H21 0.2006 1.3441 3.4742 H 1 noname 0.0653 48 H22 -3.7748 1.5822 0.6013 H 1 noname 0.0626 49 H23 -4.0084 1.1876 3.0094 H 1 noname 0.0650 50 H24 3.7034 -0.1414 -2.6929 H 1 noname 0.0346 51 H25 4.4023 0.5573 -4.1733 H 1 noname 0.0346 52 H26 -1.1824 1.0833 5.1751 H 1 noname 0.2181 53 H27 5.7752 0.4181 -1.4506 H 1 noname 0.0273 54 H28 6.4741 1.1169 -2.9310 H 1 noname 0.0273 55 H29 6.2835 -1.0830 -4.0593 H 1 noname 0.0297 56 H30 5.6470 -3.0760 -2.7283 H 1 noname 0.0233 57 H31 4.3069 -1.9074 -2.8095 H 1 noname 0.0233 58 H32 5.2922 -2.0303 -1.3323 H 1 noname 0.0233 59 H33 8.0112 -2.2678 -2.7327 H 1 noname 0.0233 60 H34 7.6563 -1.2222 -1.3367 H 1 noname 0.0233 61 H35 8.3553 -0.5235 -2.8171 H 1 noname 0.0233 @BOND 1 1 19 1 2 1 52 1 3 2 20 2 4 3 6 1 5 3 11 1 6 3 16 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 12 1 11 5 7 1 12 5 10 1 13 5 14 1 14 6 9 1 15 6 27 1 16 7 11 1 17 7 28 1 18 7 29 1 19 8 15 1 20 8 30 1 21 8 31 1 22 9 13 1 23 9 32 1 24 9 33 1 25 10 13 2 26 10 17 1 27 11 34 1 28 11 35 1 29 12 36 1 30 12 37 1 31 12 38 1 32 13 18 1 33 14 39 1 34 14 40 1 35 14 41 1 36 15 20 1 37 15 42 1 38 15 43 1 39 16 44 1 40 16 45 1 41 16 46 1 42 17 19 2 43 17 47 1 44 18 21 2 45 18 48 1 46 19 21 1 47 20 22 1 48 21 49 1 49 22 23 1 50 22 50 1 51 22 51 1 52 23 24 1 53 23 53 1 54 23 54 1 55 24 25 1 56 24 26 1 57 24 55 1 58 25 59 1 59 25 60 1 60 25 61 1 61 26 56 1 62 26 57 1 63 26 58 1 @SUBSTRUCTURE 1 noname 1