@MOLECULE 119025805 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9790 -3.4275 2.0918 O.3 1 noname -0.1894 2 O2 -3.8703 -0.6471 1.6325 O.2 1 noname -0.2826 3 O3 -4.9605 -5.1964 3.0292 O.2 1 noname -0.2505 4 O4 -4.1500 -5.5538 5.5943 O.2 1 noname -0.2880 5 N1 -0.3942 1.3147 2.9864 N.3 1 noname -0.0455 6 C1 -2.7826 -2.6820 2.2491 C.3 1 noname 0.1639 7 C2 -2.3955 -3.0755 3.6149 C.2 1 noname 0.0375 8 C3 -3.1950 -4.0379 4.1277 C.2 1 noname 0.1212 9 C4 -2.9126 -1.2088 2.2104 C.2 1 noname 0.1252 10 C5 -1.8727 -0.4813 2.8148 C.2 1 noname 0.0374 11 C6 -1.4143 -2.3699 4.2441 C.2 1 noname -0.0097 12 C7 -1.2154 -1.0706 3.9082 C.2 1 noname -0.0033 13 C8 -1.8112 -3.1283 1.1264 C.3 1 noname -0.0232 14 C9 -4.1094 -4.2833 3.1171 C.2 1 noname 0.1281 15 C10 -3.2199 -4.7386 5.3650 C.2 1 noname 0.1421 16 C11 -2.1916 -4.7348 6.4403 C.3 1 noname 0.0110 17 C12 -2.0948 -3.5163 7.3674 C.3 1 noname -0.0460 18 C13 -0.9747 -3.7379 8.3858 C.3 1 noname -0.0528 19 C14 -1.4104 0.7034 2.3564 C.2 1 noname -0.0664 20 C15 -0.8782 -2.5226 9.3103 C.3 1 noname -0.0533 21 C16 -0.3090 -0.3298 4.6208 C.2 1 noname -0.0292 22 C17 0.1781 0.8256 4.1114 C.2 1 noname -0.0877 23 C18 0.2419 -2.7443 10.3287 C.3 1 noname -0.0535 24 C19 0.3384 -1.5290 11.2532 C.3 1 noname -0.0561 25 C20 -0.7079 2.6767 3.1725 C.3 1 noname -0.0039 26 C21 1.2175 1.4787 4.7066 C.2 1 noname -0.0571 27 C22 1.4585 -1.7506 12.2716 C.3 1 noname -0.0654 28 C23 2.1635 2.1239 4.0192 C.2 1 noname -0.0699 29 C24 3.2243 2.7869 4.7121 C.3 1 noname -0.0466 30 H1 -0.8847 -2.8128 4.9496 H 1 noname 0.0633 31 H2 -0.8760 -2.5753 1.2140 H 1 noname 0.0268 32 H3 -2.2623 -2.9277 0.1546 H 1 noname 0.0268 33 H4 -1.6123 -4.1958 1.2213 H 1 noname 0.0268 34 H5 -2.2891 -5.6402 7.0394 H 1 noname 0.0350 35 H6 -1.2150 -4.7493 5.9565 H 1 noname 0.0350 36 H7 -3.0411 -3.3823 7.8914 H 1 noname 0.0271 37 H8 -1.8777 -2.6265 6.7764 H 1 noname 0.0271 38 H9 -1.1919 -4.6277 8.9768 H 1 noname 0.0267 39 H10 -0.0284 -3.8718 7.8617 H 1 noname 0.0267 40 H11 -1.7924 1.1326 1.5545 H 1 noname 0.0763 41 H12 -1.8245 -2.3887 9.8344 H 1 noname 0.0266 42 H13 -0.6611 -1.6328 8.7193 H 1 noname 0.0266 43 H14 -0.0136 -0.6462 5.5190 H 1 noname 0.0645 44 H15 0.0247 -3.6340 10.9197 H 1 noname 0.0266 45 H16 1.1882 -2.8782 9.8046 H 1 noname 0.0266 46 H17 -0.6079 -1.3951 11.7773 H 1 noname 0.0264 47 H18 0.5555 -0.6392 10.6622 H 1 noname 0.0264 48 H19 0.1170 3.1729 3.6838 H 1 noname 0.0402 49 H20 -1.6126 2.7623 3.7743 H 1 noname 0.0402 50 H21 -0.8704 3.1478 2.2031 H 1 noname 0.0402 51 H22 1.3445 1.4213 5.6915 H 1 noname 0.0635 52 H23 1.5272 -0.8848 12.9303 H 1 noname 0.0230 53 H24 1.2413 -2.6404 12.8626 H 1 noname 0.0230 54 H25 2.4048 -1.8845 11.7476 H 1 noname 0.0230 55 H26 2.1304 2.1432 3.0299 H 1 noname 0.0573 56 H27 3.2082 3.8495 4.4697 H 1 noname 0.0273 57 H28 3.0934 2.6572 5.7864 H 1 noname 0.0273 58 H29 4.1798 2.3594 4.4082 H 1 noname 0.0273 @BOND 1 1 6 1 2 1 14 1 3 2 9 2 4 3 14 2 5 4 15 2 6 5 19 1 7 5 22 1 8 5 25 1 9 6 7 1 10 6 9 1 11 6 13 1 12 7 8 2 13 7 11 1 14 8 14 1 15 8 15 1 16 9 10 1 17 10 12 1 18 10 19 2 19 11 12 2 20 11 30 1 21 12 21 1 22 13 31 1 23 13 32 1 24 13 33 1 25 15 16 1 26 16 17 1 27 16 34 1 28 16 35 1 29 17 18 1 30 17 36 1 31 17 37 1 32 18 20 1 33 18 38 1 34 18 39 1 35 19 40 1 36 20 23 1 37 20 41 1 38 20 42 1 39 21 22 2 40 21 43 1 41 22 26 1 42 23 24 1 43 23 44 1 44 23 45 1 45 24 27 1 46 24 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 25 50 1 51 26 28 2 52 26 51 1 53 27 52 1 54 27 53 1 55 27 54 1 56 28 29 1 57 28 55 1 58 29 56 1 59 29 57 1 60 29 58 1 @SUBSTRUCTURE 1 noname 1