@MOLECULE 102461799 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4842 3.0898 -0.2748 O.3 1 noname -0.3886 2 O2 -4.6742 -3.4455 5.2926 O.3 1 noname -0.2210 3 O3 -4.6472 -5.7266 5.6455 O.2 1 noname -0.2621 4 C1 -3.9569 3.3594 1.3742 C.3 1 noname -0.0102 5 C2 -2.9367 4.5020 1.1938 C.3 1 noname -0.0413 6 C3 -2.4195 4.4210 -0.2556 C.3 1 noname -0.0222 7 C4 -3.4208 2.0085 1.1330 C.2 1 noname -0.0462 8 C5 -1.8731 3.0073 -0.5941 C.3 1 noname 0.0755 9 C6 -2.4815 1.8537 0.1385 C.2 1 noname -0.0421 10 C7 -5.1603 3.6011 0.4607 C.3 1 noname -0.0558 11 C8 -4.5415 3.3728 2.7881 C.3 1 noname -0.0558 12 C9 -3.9907 0.9859 1.8747 C.2 1 noname -0.0528 13 C10 -2.0020 0.5413 -0.2844 C.3 1 noname -0.0408 14 C11 -4.4246 1.0150 3.1605 C.2 1 noname -0.0558 15 C12 -5.0594 -0.0462 3.7985 C.2 1 noname -0.0559 16 C13 -4.7438 -0.2354 5.2061 C.3 1 noname -0.0398 17 C14 -5.8673 -0.9280 3.1462 C.2 1 noname -0.0577 18 C15 -6.4970 -2.0471 3.6335 C.2 1 noname -0.0586 19 C16 -6.6907 -3.1919 2.9505 C.2 1 noname -0.0507 20 C17 -7.1880 -4.3067 3.5596 C.2 1 noname -0.0160 21 C18 -8.4420 -4.8213 3.0363 C.3 1 noname -0.0396 22 C19 -6.5838 -4.9315 4.6055 C.2 1 noname 0.0585 23 C20 -5.2686 -4.7367 5.2023 C.2 1 noname 0.0918 24 H1 -3.4327 5.4600 1.3496 H 1 noname 0.0276 25 H2 -2.1048 4.3338 1.8777 H 1 noname 0.0276 26 H3 -3.2263 4.6731 -0.9439 H 1 noname 0.0296 27 H4 -1.6536 5.1769 -0.4295 H 1 noname 0.0296 28 H5 -2.0129 2.9056 -1.6813 H 1 noname 0.0648 29 H6 -5.2585 2.5585 2.8926 H 1 noname 0.0239 30 H7 -5.8813 2.7937 0.5883 H 1 noname 0.0239 31 H8 -5.6285 4.5506 0.7202 H 1 noname 0.0239 32 H9 -4.8283 3.6313 -0.5771 H 1 noname 0.0239 33 H10 -5.0438 4.3240 2.9645 H 1 noname 0.0239 34 H11 -3.7388 3.2456 3.5144 H 1 noname 0.0239 35 H12 -4.1023 0.1167 1.4020 H 1 noname 0.0625 36 H13 -2.2241 0.3967 -1.3417 H 1 noname 0.0277 37 H14 -2.4987 -0.2328 0.3005 H 1 noname 0.0277 38 H15 -0.9250 0.4802 -0.1277 H 1 noname 0.0277 39 H16 -0.3797 3.3089 0.6747 H 1 noname 0.2108 40 H17 -4.2779 1.8678 3.6602 H 1 noname 0.0625 41 H18 -5.6554 -0.1498 5.7975 H 1 noname 0.0279 42 H19 -4.3082 -1.2240 5.3511 H 1 noname 0.0279 43 H20 -4.0314 0.5257 5.5243 H 1 noname 0.0279 44 H21 -6.0249 -0.7673 2.1832 H 1 noname 0.0625 45 H22 -6.8194 -2.0301 4.5665 H 1 noname 0.0622 46 H23 -6.4812 -3.2027 1.9778 H 1 noname 0.0625 47 H24 -9.1944 -4.8154 3.8249 H 1 noname 0.0279 48 H25 -8.7762 -4.1931 2.2106 H 1 noname 0.0279 49 H26 -8.2961 -5.8413 2.6808 H 1 noname 0.0279 50 H27 -7.0549 -5.6738 5.0636 H 1 noname 0.0689 51 H28 -3.6990 -3.3523 5.2686 H 1 noname 0.2216 @BOND 1 1 8 1 2 1 39 1 3 2 23 1 4 2 51 1 5 3 23 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 2 17 7 12 1 18 8 9 1 19 8 28 1 20 9 13 1 21 10 30 1 22 10 31 1 23 10 32 1 24 11 29 1 25 11 33 1 26 11 34 1 27 12 14 2 28 12 35 1 29 13 36 1 30 13 37 1 31 13 38 1 32 14 15 1 33 14 40 1 34 15 16 1 35 15 17 2 36 16 41 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 18 19 2 42 18 45 1 43 19 20 1 44 19 46 1 45 20 21 1 46 20 22 2 47 21 47 1 48 21 48 1 49 21 49 1 50 22 23 1 51 22 50 1 @SUBSTRUCTURE 1 noname 1