@MOLECULE 102228654 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7334 1.9880 0.3313 O.2 1 noname -0.2968 2 O2 -3.6740 -2.7888 0.7675 O.3 1 noname -0.3776 3 O3 -3.9825 -6.0889 2.2898 O.3 1 noname -0.3765 4 O4 -5.7388 -8.9867 3.6392 O.3 1 noname -0.3938 5 N1 -1.9256 0.1035 -0.5793 N.3 1 noname -0.0788 6 C1 6.8993 0.4583 -0.8779 C.3 1 noname -0.0533 7 C2 7.9169 -0.5581 -1.3996 C.3 1 noname -0.0533 8 C3 5.4851 -0.0967 -1.0596 C.3 1 noname -0.0533 9 C4 9.3311 -0.0031 -1.2179 C.3 1 noname -0.0533 10 C5 4.4674 0.9198 -0.5380 C.3 1 noname -0.0533 11 C6 10.3488 -1.0196 -1.7395 C.3 1 noname -0.0533 12 C7 3.0532 0.3648 -0.7197 C.3 1 noname -0.0533 13 C8 11.7629 -0.4646 -1.5579 C.3 1 noname -0.0533 14 C9 2.0356 1.3812 -0.1980 C.3 1 noname -0.0528 15 C10 12.7806 -1.4810 -2.0795 C.3 1 noname -0.0533 16 C11 0.6214 0.8262 -0.3797 C.3 1 noname -0.0450 17 C12 14.1948 -0.9260 -1.8978 C.3 1 noname -0.0535 18 C13 -0.3963 1.8427 0.1420 C.3 1 noname 0.0212 19 C14 15.2125 -1.9425 -2.4195 C.3 1 noname -0.0561 20 C15 16.6266 -1.3875 -2.2378 C.3 1 noname -0.0654 21 C16 -1.7458 1.3131 -0.0314 C.2 1 noname 0.0378 22 C17 -3.0379 -0.6799 -0.2091 C.3 1 noname 0.0262 23 C18 -2.5538 -1.9998 0.3946 C.3 1 noname 0.0598 24 C19 -3.2248 -4.0138 1.3277 C.3 1 noname 0.0702 25 C20 -4.4318 -4.8639 1.7295 C.3 1 noname 0.0702 26 C21 -5.1027 -6.8779 2.6627 C.3 1 noname 0.0699 27 C22 -4.6186 -8.1978 3.2663 C.3 1 noname 0.0666 28 H1 6.9982 1.3901 -1.4348 H 1 noname 0.0266 29 H2 7.0828 0.6460 0.1800 H 1 noname 0.0266 30 H3 7.7334 -0.7458 -2.4575 H 1 noname 0.0266 31 H4 7.8180 -1.4899 -0.8427 H 1 noname 0.0266 32 H5 5.3016 -0.2844 -2.1175 H 1 noname 0.0266 33 H6 5.3861 -1.0285 -0.5028 H 1 noname 0.0266 34 H7 9.4301 0.9286 -1.7748 H 1 noname 0.0266 35 H8 9.5146 0.1846 -0.1600 H 1 noname 0.0266 36 H9 4.5664 1.8515 -1.0948 H 1 noname 0.0266 37 H10 4.6509 1.1075 0.5199 H 1 noname 0.0266 38 H11 10.1653 -1.2073 -2.7975 H 1 noname 0.0266 39 H12 10.2498 -1.9513 -1.1827 H 1 noname 0.0266 40 H13 2.8697 0.1771 -1.7776 H 1 noname 0.0266 41 H14 2.9543 -0.5670 -0.1628 H 1 noname 0.0266 42 H15 11.8619 0.4672 -2.1147 H 1 noname 0.0266 43 H16 11.9465 -0.2769 -0.4999 H 1 noname 0.0266 44 H17 2.1345 2.3130 -0.7549 H 1 noname 0.0267 45 H18 2.2191 1.5689 0.8599 H 1 noname 0.0267 46 H19 12.5971 -1.6687 -3.1374 H 1 noname 0.0266 47 H20 12.6817 -2.4128 -1.5227 H 1 noname 0.0266 48 H21 0.4379 0.6385 -1.4376 H 1 noname 0.0271 49 H22 0.5224 -0.1056 0.1772 H 1 noname 0.0271 50 H23 14.2938 0.0058 -2.4547 H 1 noname 0.0266 51 H24 14.3783 -0.7383 -0.8399 H 1 noname 0.0266 52 H25 -0.2973 2.7744 -0.4149 H 1 noname 0.0361 53 H26 -0.2128 2.0304 1.1999 H 1 noname 0.0361 54 H27 15.0290 -2.1302 -3.4774 H 1 noname 0.0264 55 H28 15.1135 -2.8742 -1.8626 H 1 noname 0.0264 56 H29 17.3517 -2.1116 -2.6094 H 1 noname 0.0230 57 H30 16.7256 -0.4557 -2.7946 H 1 noname 0.0230 58 H31 16.8102 -1.1998 -1.1799 H 1 noname 0.0230 59 H32 -1.2905 -0.2331 -1.2307 H 1 noname 0.1310 60 H33 -3.6472 -0.8848 -1.0894 H 1 noname 0.0456 61 H34 -3.6334 -0.1403 0.5274 H 1 noname 0.0456 62 H35 -1.9584 -2.5394 -0.3419 H 1 noname 0.0579 63 H36 -1.9445 -1.7949 1.2749 H 1 noname 0.0579 64 H37 -2.6293 -4.5534 0.5913 H 1 noname 0.0590 65 H38 -2.6155 -3.8089 2.2080 H 1 noname 0.0590 66 H39 -5.0410 -5.0688 0.8492 H 1 noname 0.0590 67 H40 -5.0272 -4.3243 2.4660 H 1 noname 0.0590 68 H41 -5.7120 -7.0828 1.7824 H 1 noname 0.0590 69 H42 -5.6982 -6.3383 3.3991 H 1 noname 0.0590 70 H43 -4.0232 -8.7374 2.5299 H 1 noname 0.0587 71 H44 -4.0094 -7.9929 4.1466 H 1 noname 0.0587 72 H45 -5.4288 -9.8322 4.0259 H 1 noname 0.2101 @BOND 1 1 21 2 2 2 23 1 3 2 24 1 4 3 25 1 5 3 26 1 6 4 27 1 7 4 72 1 8 5 21 1 9 5 22 1 10 5 59 1 11 6 7 1 12 6 8 1 13 6 28 1 14 6 29 1 15 7 9 1 16 7 30 1 17 7 31 1 18 8 10 1 19 8 32 1 20 8 33 1 21 9 11 1 22 9 34 1 23 9 35 1 24 10 12 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 38 1 29 11 39 1 30 12 14 1 31 12 40 1 32 12 41 1 33 13 15 1 34 13 42 1 35 13 43 1 36 14 16 1 37 14 44 1 38 14 45 1 39 15 17 1 40 15 46 1 41 15 47 1 42 16 18 1 43 16 48 1 44 16 49 1 45 17 19 1 46 17 50 1 47 17 51 1 48 18 21 1 49 18 52 1 50 18 53 1 51 19 20 1 52 19 54 1 53 19 55 1 54 20 56 1 55 20 57 1 56 20 58 1 57 22 23 1 58 22 60 1 59 22 61 1 60 23 62 1 61 23 63 1 62 24 25 1 63 24 64 1 64 24 65 1 65 25 66 1 66 25 67 1 67 26 27 1 68 26 68 1 69 26 69 1 70 27 70 1 71 27 71 1 @SUBSTRUCTURE 1 noname 1