@MOLECULE 91667680 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.6650 2.3622 6.0957 O.3 1 noname -0.3328 2 O2 0.9949 2.9172 3.9881 O.3 1 noname -0.2521 3 O3 2.8513 -1.4850 4.9973 O.3 1 noname -0.3873 4 O4 0.2767 -0.3870 4.2064 O.3 1 noname -0.3849 5 O5 3.7988 0.1138 7.4164 O.3 1 noname -0.3869 6 O6 3.7203 4.1626 5.0749 O.3 1 noname -0.2098 7 O7 4.4958 2.1812 4.3364 O.2 1 noname -0.2442 8 O8 -3.7984 0.4016 0.9438 O.2 1 noname -0.2778 9 O9 -4.1670 2.8999 -2.5413 O.2 1 noname -0.2853 10 N1 -2.1115 2.0873 -1.5263 N.3 1 noname -0.0518 11 N2 -4.0640 0.7543 -1.4375 N.3 1 noname 0.0837 12 C1 2.2839 -0.3128 5.5631 C.3 1 noname 0.1139 13 C2 1.4176 0.4054 4.5011 C.3 1 noname 0.1338 14 C3 3.4170 0.5886 6.1338 C.3 1 noname 0.1186 15 C4 0.9584 1.8350 4.9546 C.3 1 noname 0.1928 16 C5 3.0919 2.1078 6.2186 C.3 1 noname 0.1743 17 C6 -1.8418 1.0114 -0.5455 C.3 1 noname 0.1514 18 C7 -1.0789 1.6539 0.6230 C.2 1 noname -0.0490 19 C8 -1.1370 -0.1536 -1.2838 C.2 1 noname -0.0402 20 C9 3.8057 2.8181 5.1614 C.2 1 noname 0.1515 21 C10 -3.3358 0.6766 -0.1844 C.2 1 noname 0.0998 22 C11 0.3287 2.6829 2.8202 C.2 1 noname 0.0028 23 C12 0.3657 1.6196 0.6606 C.2 1 noname -0.0369 24 C13 -1.7732 2.3669 1.6797 C.2 1 noname -0.0369 25 C14 1.0914 2.1399 1.7520 C.2 1 noname -0.0233 26 C15 -1.0806 2.8987 2.7951 C.2 1 noname -0.0233 27 C16 -3.5330 2.0233 -1.9151 C.2 1 noname 0.0055 28 C17 0.0551 0.1001 -2.0736 C.2 1 noname -0.0476 29 C18 -1.6290 -1.5155 -1.2330 C.2 1 noname -0.0476 30 C19 0.7269 -0.9526 -2.7688 C.2 1 noname -0.0580 31 C20 -0.9893 -2.5764 -1.9313 C.2 1 noname -0.0580 32 C21 0.1831 -2.2747 -2.6867 C.2 1 noname -0.0610 33 H1 1.6362 -0.6098 6.3879 H 1 noname 0.0658 34 H2 2.0511 0.5451 3.6252 H 1 noname 0.0682 35 H3 4.2655 0.5081 5.4543 H 1 noname 0.0662 36 H4 -0.0719 1.6785 5.2891 H 1 noname 0.0956 37 H5 3.4743 2.5258 7.1498 H 1 noname 0.0743 38 H6 -1.4622 2.7272 -1.8577 H 1 noname 0.1342 39 H7 3.4000 -1.9399 5.6699 H 1 noname 0.2106 40 H8 0.5641 -1.2572 3.8594 H 1 noname 0.2108 41 H9 4.1218 -0.8083 7.3407 H 1 noname 0.2107 42 H10 0.8734 1.2083 -0.1226 H 1 noname 0.0627 43 H11 -2.7841 2.4880 1.6175 H 1 noname 0.0627 44 H12 2.1111 2.1271 1.7733 H 1 noname 0.0650 45 H13 -1.5620 3.4066 3.5372 H 1 noname 0.0650 46 H14 -4.7074 0.1470 -1.8351 H 1 noname 0.1415 47 H15 0.4209 1.0503 -2.1335 H 1 noname 0.0626 48 H16 -2.4605 -1.7198 -0.6788 H 1 noname 0.0626 49 H17 1.5717 -0.7669 -3.3094 H 1 noname 0.0622 50 H18 -1.3584 -3.5266 -1.8933 H 1 noname 0.0622 51 H19 3.7930 4.6030 4.2024 H 1 noname 0.2214 52 H20 0.6519 -3.0298 -3.1873 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 16 1 3 15 2 1 4 2 22 1 5 12 3 1 6 3 39 1 7 13 4 1 8 4 40 1 9 14 5 1 10 5 41 1 11 6 20 1 12 6 51 1 13 7 20 2 14 8 21 2 15 9 27 2 16 10 17 1 17 10 27 1 18 10 38 1 19 11 21 1 20 11 27 1 21 11 46 1 22 12 13 1 23 12 14 1 24 12 33 1 25 13 15 1 26 13 34 1 27 14 16 1 28 14 35 1 29 15 36 1 30 16 20 1 31 16 37 1 32 17 18 1 33 17 19 1 34 17 21 1 35 18 23 2 36 18 24 1 37 19 28 2 38 19 29 1 39 22 25 2 40 22 26 1 41 23 25 1 42 23 42 1 43 24 26 2 44 24 43 1 45 25 44 1 46 26 45 1 47 28 30 1 48 28 47 1 49 29 31 2 50 29 48 1 51 30 32 2 52 30 49 1 53 31 32 1 54 31 50 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1