@MOLECULE DB07558 64 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.3469 -0.8351 -0.5994 O.2 1 noname -0.2900 2 C1 2.9683 -1.3068 0.3772 C.2 1 noname 0.0493 3 N1 4.0488 -0.6732 0.8532 N.3 1 noname -0.0664 4 C2 2.5168 -2.5481 0.9993 C.3 1 noname 0.0880 5 C3 4.7498 -1.2053 1.9549 C.3 1 noname 0.0880 6 N2 1.2019 -2.3815 1.4804 N.3 1 noname -0.0731 7 C4 2.5425 -3.6755 -0.0347 C.3 1 noname -0.0265 8 C5 4.1914 -0.6682 3.1924 C.2 1 noname 0.0488 9 C6 6.2273 -0.8212 1.8531 C.3 1 noname -0.0265 10 C7 0.9409 -2.5387 2.7853 C.2 1 noname 0.0389 11 C8 2.0694 -4.9763 0.6172 C.3 1 noname -0.0451 12 O2 4.1977 0.5648 3.3975 O.2 1 noname -0.2901 13 N3 3.6723 -1.4971 4.1084 N.3 1 noname -0.0676 14 C9 6.8124 -1.3840 0.5563 C.3 1 noname -0.0451 15 O3 -0.2247 -2.3911 3.2118 O.2 1 noname -0.2972 16 C10 2.0181 -2.8825 3.7089 C.3 1 noname 0.0095 17 C11 2.0951 -6.1037 -0.4168 C.3 1 noname -0.0627 18 C12 2.9972 -5.3304 1.7811 C.3 1 noname -0.0627 19 C13 3.1331 -0.9784 5.3035 C.3 1 noname 0.0698 20 C14 8.2898 -0.9999 0.4545 C.3 1 noname -0.0627 21 C15 6.6806 -2.9083 0.5567 C.3 1 noname -0.0627 22 C16 2.6453 -2.0524 6.1119 C.2 1 noname 0.1350 23 C17 1.9824 -0.0258 4.9726 C.3 1 noname -0.0305 24 O4 3.1063 -2.2349 7.2266 O.2 1 noname -0.2995 25 C18 1.3973 0.5370 6.2695 C.3 1 noname -0.0516 26 C19 0.2467 1.4896 5.9386 C.3 1 noname -0.0561 27 C20 -0.3384 2.0524 7.2354 C.3 1 noname -0.0654 28 H1 4.3274 0.1822 0.3941 H 1 noname 0.1318 29 H2 3.1379 -2.7560 1.8706 H 1 noname 0.0566 30 H3 4.5879 -2.2829 1.9297 H 1 noname 0.0566 31 H4 0.4285 -2.1439 0.8758 H 1 noname 0.1318 32 H5 1.8068 -3.4200 -0.7973 H 1 noname 0.0290 33 H6 3.5861 -3.8241 -0.3123 H 1 noname 0.0290 34 H7 6.2650 0.2650 1.7700 H 1 noname 0.0290 35 H8 6.7401 -1.3231 2.6736 H 1 noname 0.0290 36 H9 1.0529 -4.8475 0.9891 H 1 noname 0.0298 37 H10 3.6870 -2.4860 3.9035 H 1 noname 0.1318 38 H11 6.2705 -0.9727 -0.2954 H 1 noname 0.0298 39 H12 1.6668 -2.7704 4.7346 H 1 noname 0.0324 40 H13 2.3252 -3.9148 3.5408 H 1 noname 0.0324 41 H14 2.8665 -2.2191 3.5408 H 1 noname 0.0324 42 H15 2.1171 -7.0658 0.0952 H 1 noname 0.0233 43 H16 1.2036 -6.0446 -1.0410 H 1 noname 0.0233 44 H17 2.9831 -6.0040 -1.0410 H 1 noname 0.0233 45 H18 3.0693 -6.4142 1.8715 H 1 noname 0.0233 46 H19 3.9876 -4.9146 1.5957 H 1 noname 0.0233 47 H20 2.5958 -4.9146 2.7052 H 1 noname 0.0233 48 H21 3.9535 -0.5007 5.8391 H 1 noname 0.0548 49 H22 8.7069 -0.8914 1.4557 H 1 noname 0.0233 50 H23 8.8316 -1.7786 -0.0824 H 1 noname 0.0233 51 H24 8.3837 -0.0559 -0.0824 H 1 noname 0.0233 52 H25 6.6493 -3.2700 1.5844 H 1 noname 0.0233 53 H26 5.7626 -3.1937 0.0429 H 1 noname 0.0233 54 H27 7.5359 -3.3471 0.0429 H 1 noname 0.0233 55 H28 1.8721 -2.7790 5.8623 H 1 noname 0.1058 56 H29 2.4160 0.8154 4.4319 H 1 noname 0.0287 57 H30 1.1999 -0.6266 4.5091 H 1 noname 0.0287 58 H31 0.9638 -0.3043 6.8102 H 1 noname 0.0267 59 H32 2.1798 1.1378 6.7330 H 1 noname 0.0267 60 H33 0.6802 2.3308 5.3979 H 1 noname 0.0264 61 H34 -0.5358 0.8888 5.4751 H 1 noname 0.0264 62 H35 -0.6329 1.2304 7.8880 H 1 noname 0.0230 63 H36 0.4116 2.6638 7.7371 H 1 noname 0.0230 64 H37 -1.2109 2.6638 7.0051 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 1 17 11 18 1 18 19 13 1 19 14 20 1 20 14 21 1 21 19 22 1 22 19 23 1 23 22 24 2 24 23 25 1 25 25 26 1 26 26 27 1 27 3 28 1 28 4 29 1 29 5 30 1 30 6 31 1 31 7 32 1 32 7 33 1 33 9 34 1 34 9 35 1 35 11 36 1 36 13 37 1 37 14 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 20 49 1 49 20 50 1 50 20 51 1 51 21 52 1 52 21 53 1 53 21 54 1 54 22 55 1 55 23 56 1 56 23 57 1 57 25 58 1 58 25 59 1 59 26 60 1 60 26 61 1 61 27 62 1 62 27 63 1 63 27 64 1 @SUBSTRUCTURE 1 noname 1