@MOLECULE 118796443 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.9995 -0.2137 1.8431 O.3 1 noname -0.2793 2 O2 -5.0895 -6.1475 1.4960 O.3 1 noname -0.2653 3 O3 -8.4905 -3.0900 2.7639 O.3 1 noname -0.2653 4 O4 -7.6217 -5.6665 2.4258 O.3 1 noname -0.2574 5 O5 1.0329 1.9171 -3.2055 O.3 1 noname -0.2794 6 N1 -2.9447 -1.9067 0.7453 N.3 1 noname -0.3123 7 C1 -0.7139 -1.3279 -0.0658 C.3 1 noname 0.0265 8 C2 -2.0572 -0.7886 0.4297 C.3 1 noname -0.0003 9 C3 -4.2283 -1.3914 1.2188 C.3 1 noname 0.0208 10 C4 0.1724 -0.2113 -0.3811 C.2 1 noname -0.0167 11 C5 -5.1146 -2.5080 1.5341 C.2 1 noname -0.0424 12 C6 1.0077 0.3112 0.5994 C.2 1 noname -0.0171 13 C7 0.1809 0.3292 -1.6617 C.2 1 noname -0.0245 14 C8 -6.3992 -2.2640 2.0057 C.2 1 noname -0.0263 15 C9 -4.6738 -3.8150 1.3625 C.2 1 noname -0.0263 16 C10 -5.5176 -4.8781 1.6626 C.2 1 noname 0.0353 17 C11 -7.2429 -3.3270 2.3058 C.2 1 noname 0.0353 18 C12 -6.8022 -4.6341 2.1343 C.2 1 noname 0.0491 19 C13 1.0247 1.3922 -1.9618 C.2 1 noname -0.0137 20 C14 1.8515 1.3743 0.2993 C.2 1 noname -0.0222 21 C15 1.8600 1.9147 -0.9813 C.2 1 noname -0.0290 22 C16 1.9560 -1.2603 1.9215 C.3 1 noname 0.0423 23 C17 -5.3992 -6.5826 0.1803 C.3 1 noname 0.0424 24 C18 -9.3877 -2.9969 1.6672 C.3 1 noname 0.0424 25 C19 -7.4492 -6.0385 3.7853 C.3 1 noname 0.0425 26 C20 0.0764 2.9637 -3.2839 C.3 1 noname 0.0423 27 H1 -0.8719 -1.9302 -0.9605 H 1 noname 0.0330 28 H2 -0.2606 -1.9435 0.7112 H 1 noname 0.0330 29 H3 -2.5105 -0.1731 -0.3473 H 1 noname 0.0431 30 H4 -1.8992 -0.1863 1.3243 H 1 noname 0.0431 31 H5 -4.6816 -0.7759 0.4418 H 1 noname 0.0478 32 H6 -4.0704 -0.7891 2.1135 H 1 noname 0.0478 33 H7 -2.5197 -2.4839 1.4739 H 1 noname 0.1225 34 H8 -0.4321 -0.0543 -2.3811 H 1 noname 0.0653 35 H9 -6.7226 -1.3048 2.1316 H 1 noname 0.0654 36 H10 -3.7312 -3.9941 1.0164 H 1 noname 0.0654 37 H11 2.4644 1.7577 1.0188 H 1 noname 0.0651 38 H12 2.4791 2.6948 -1.2015 H 1 noname 0.0651 39 H13 1.9493 -1.6841 2.9257 H 1 noname 0.0535 40 H14 1.7057 -2.0362 1.1980 H 1 noname 0.0535 41 H15 2.9471 -0.8639 1.7010 H 1 noname 0.0535 42 H16 -5.0536 -7.6076 0.0457 H 1 noname 0.0535 43 H17 -6.4777 -6.5399 0.0278 H 1 noname 0.0535 44 H18 -4.9041 -5.9344 -0.5428 H 1 noname 0.0535 45 H19 -10.3951 -2.8056 2.0371 H 1 noname 0.0535 46 H20 -9.3774 -3.9330 1.1089 H 1 noname 0.0535 47 H21 -9.0795 -2.1808 1.0139 H 1 noname 0.0535 48 H22 -8.1109 -6.8721 4.0206 H 1 noname 0.0535 49 H23 -7.6900 -5.1911 4.4272 H 1 noname 0.0535 50 H24 -6.4144 -6.3378 3.9516 H 1 noname 0.0535 51 H25 0.0830 3.3875 -4.2881 H 1 noname 0.0535 52 H26 -0.9148 2.5673 -3.0634 H 1 noname 0.0535 53 H27 0.3266 3.7396 -2.5604 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 22 1 3 2 16 1 4 2 23 1 5 3 17 1 6 3 24 1 7 4 18 1 8 4 25 1 9 5 19 1 10 5 26 1 11 6 8 1 12 6 9 1 13 6 33 1 14 7 8 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 2 24 10 13 1 25 11 14 2 26 11 15 1 27 12 20 1 28 13 19 2 29 13 34 1 30 14 17 1 31 14 35 1 32 15 16 2 33 15 36 1 34 16 18 1 35 17 18 2 36 19 21 1 37 20 21 2 38 20 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 26 53 1 @SUBSTRUCTURE 1 noname 1