@MOLECULE 71587232 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3751 -5.2675 0.0959 O.3 1 noname -0.3869 2 O2 6.4312 -4.7172 0.6998 O.3 1 noname -0.2783 3 O3 -4.9106 -7.4521 3.6749 O.3 1 noname -0.2794 4 O4 -2.8066 -10.8781 1.0543 O.2 1 noname -0.2823 5 N1 -0.8141 -2.4963 -1.1403 N.3 1 noname -0.2931 6 N2 -3.5782 -8.8218 1.6052 N.3 1 noname -0.1349 7 C1 0.6892 -2.7004 -1.1229 C.3 1 noname 0.0113 8 C2 -1.4663 -3.1585 0.0273 C.3 1 noname 0.0292 9 C3 1.3018 -2.4289 0.3015 C.3 1 noname 0.0126 10 C4 -1.5415 -2.7053 -2.4409 C.3 1 noname 0.0238 11 C5 -1.6586 -4.6911 -0.0558 C.3 1 noname 0.0919 12 C6 1.4712 -1.7811 -2.1025 C.3 1 noname -0.0492 13 C7 2.5746 -3.1053 0.5780 C.2 1 noname -0.0674 14 C8 -2.9507 -2.2078 -2.4948 C.2 1 noname -0.0487 15 C9 -2.6014 -5.2984 0.9251 C.2 1 noname -0.0475 16 C10 3.7015 -2.3039 0.3413 C.2 1 noname -0.0527 17 C11 2.7514 -4.4516 0.9963 C.2 1 noname -0.0527 18 C12 -2.8204 -6.6842 0.7605 C.2 1 noname -0.0165 19 C13 -3.2905 -4.6445 1.9819 C.2 1 noname -0.0418 20 C14 -3.2835 -1.1233 -3.3291 C.2 1 noname -0.0531 21 C15 -4.0170 -2.7718 -1.7368 C.2 1 noname -0.0531 22 C16 -3.5414 -7.4505 1.6965 C.2 1 noname 0.0071 23 C17 4.9743 -2.8605 0.3562 C.2 1 noname -0.0318 24 C18 4.0512 -5.0016 1.0497 C.2 1 noname -0.0318 25 C19 -4.0952 -5.3665 2.8802 C.2 1 noname -0.0224 26 C20 5.1687 -4.2141 0.6904 C.2 1 noname -0.0067 27 C21 -4.5896 -0.5900 -3.3777 C.2 1 noname -0.0595 28 C22 -5.2852 -2.1796 -1.6894 C.2 1 noname -0.0595 29 C23 -4.2109 -6.7731 2.7416 C.2 1 noname 0.0201 30 C24 -5.5867 -1.0916 -2.5243 C.2 1 noname -0.0613 31 C25 -2.6024 -9.6416 1.1128 C.2 1 noname 0.1221 32 C26 6.8090 -5.2505 -0.5806 C.3 1 noname 0.0423 33 H1 0.9551 -3.7112 -1.3912 H 1 noname 0.0467 34 H2 -2.3964 -2.6301 0.2642 H 1 noname 0.0461 35 H3 -0.8322 -2.9865 0.8970 H 1 noname 0.0461 36 H4 0.5739 -2.6972 1.0672 H 1 noname 0.0332 37 H5 1.4638 -1.3512 0.3190 H 1 noname 0.0332 38 H6 -1.5193 -3.7629 -2.7037 H 1 noname 0.0481 39 H7 -0.9434 -2.1528 -3.1654 H 1 noname 0.0481 40 H8 -1.9717 -4.9546 -1.0600 H 1 noname 0.0665 41 H9 2.5378 -1.9924 -2.0260 H 1 noname 0.0246 42 H10 1.1360 -1.9685 -3.1226 H 1 noname 0.0246 43 H11 1.2883 -0.7376 -1.8459 H 1 noname 0.0246 44 H12 3.6246 -1.3104 0.1092 H 1 noname 0.0626 45 H13 1.9623 -5.0564 1.2438 H 1 noname 0.0626 46 H14 -2.4631 -7.1546 -0.0742 H 1 noname 0.0644 47 H15 -3.2078 -3.6307 2.1205 H 1 noname 0.0627 48 H16 -0.4478 -6.2437 0.0497 H 1 noname 0.2109 49 H17 -2.5782 -0.6616 -3.8894 H 1 noname 0.0626 50 H18 -3.9075 -3.6310 -1.2028 H 1 noname 0.0626 51 H19 5.7503 -2.2671 0.0796 H 1 noname 0.0650 52 H20 4.1864 -5.9851 1.3076 H 1 noname 0.0650 53 H21 -4.5543 -4.9109 3.6682 H 1 noname 0.0650 54 H22 -4.7996 0.2022 -3.9707 H 1 noname 0.0622 55 H23 -5.9898 -2.5227 -1.0469 H 1 noname 0.0622 56 H24 -6.4961 -0.6449 -2.4787 H 1 noname 0.0622 57 H25 -4.3559 -9.2757 1.9535 H 1 noname 0.1369 58 H26 -5.3024 -6.8201 4.3134 H 1 noname 0.2182 59 H27 -1.6927 -9.3018 0.7991 H 1 noname 0.1234 60 H28 7.8250 -5.6414 -0.5260 H 1 noname 0.0535 61 H29 6.1251 -6.0534 -0.8559 H 1 noname 0.0535 62 H30 6.7633 -4.4611 -1.3309 H 1 noname 0.0535 @BOND 1 11 1 1 2 1 48 1 3 2 26 1 4 2 32 1 5 3 29 1 6 3 58 1 7 4 31 2 8 7 5 1 9 5 8 1 10 5 10 1 11 6 22 1 12 6 31 1 13 6 57 1 14 7 9 1 15 7 12 1 16 7 33 1 17 8 11 1 18 8 34 1 19 8 35 1 20 9 13 1 21 9 36 1 22 9 37 1 23 10 14 1 24 10 38 1 25 10 39 1 26 11 15 1 27 11 40 1 28 12 41 1 29 12 42 1 30 12 43 1 31 13 16 2 32 13 17 1 33 14 20 2 34 14 21 1 35 15 18 2 36 15 19 1 37 16 23 1 38 16 44 1 39 17 24 2 40 17 45 1 41 18 22 1 42 18 46 1 43 19 25 2 44 19 47 1 45 20 27 1 46 20 49 1 47 21 28 2 48 21 50 1 49 22 29 2 50 23 26 2 51 23 51 1 52 24 26 1 53 24 52 1 54 25 29 1 55 25 53 1 56 27 30 2 57 27 54 1 58 28 30 1 59 28 55 1 60 30 56 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 @SUBSTRUCTURE 1 noname 1