@MOLECULE FDBD02974 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4141 2.4691 -1.9343 C.3 1 UNK -0.0354 2 C1 0.7846 1.0746 -1.9422 C.3 1 UNK 0.0969 3 C2 1.5893 0.1418 -2.8679 C.3 1 UNK 0.1770 4 C3 0.6932 -0.4575 -3.9210 C.2 1 UNK 0.1570 5 O -0.4757 -0.1569 -3.9614 O.2 1 UNK -0.2978 6 C4 2.1263 -0.9601 -1.9224 C.3 1 UNK 0.1501 7 C5 2.0447 -0.2680 -0.5379 C.3 1 UNK 0.1895 8 O1 0.8280 0.5113 -0.6205 O.3 1 UNK -0.3423 9 O2 1.9526 -1.2398 0.5058 O.3 1 UNK -0.3392 10 C6 1.9826 -0.6838 1.8219 C.3 1 UNK 0.1258 11 C7 3.0287 -1.4189 2.6623 C.3 1 UNK 0.1333 12 C8 3.0608 -0.8237 4.0714 C.3 1 UNK 0.1266 13 C9 1.6844 -0.9775 4.7215 C.3 1 UNK 0.1329 14 C10 0.6383 -0.2424 3.8811 C.3 1 UNK 0.1193 15 C11 0.6062 -0.8377 2.4720 C.3 1 UNK 0.1138 16 O3 -0.3708 -0.1511 1.6870 O.3 1 UNK -0.3864 17 O4 -0.6472 -0.3861 4.4883 O.3 1 UNK -0.3856 18 N 1.7151 -0.4076 6.0708 N.pl3 1 UNK -0.2682 19 C12 0.8295 -0.8506 7.0245 C.cat 1 UNK 0.3766 20 N1 -0.0374 -1.7778 6.7283 N.pl3 1 UNK -0.1298 21 N2 0.8584 -0.3157 8.2907 N.pl3 1 UNK -0.2893 22 O5 4.0378 -1.5102 4.8564 O.3 1 UNK -0.3847 23 N3 4.3466 -1.2716 2.0398 N.pl3 1 UNK -0.2682 24 C13 5.3157 -2.2242 2.2484 C.cat 1 UNK 0.3766 25 N4 6.5224 -2.0371 1.7923 N.pl3 1 UNK -0.1298 26 N5 5.0121 -3.3742 2.9379 N.pl3 1 UNK -0.2893 27 O6 3.4769 -1.2964 -2.2464 O.3 1 UNK -0.3346 28 C14 3.6002 -2.2728 -3.2825 C.3 1 UNK 0.2060 29 C15 5.0623 -2.3634 -3.7272 C.3 1 UNK 0.0582 30 C16 5.9193 -2.8285 -2.5458 C.3 1 UNK 0.1305 31 C17 5.3824 -4.1696 -2.0365 C.3 1 UNK 0.1147 32 C18 3.9079 -4.0092 -1.6571 C.3 1 UNK 0.1132 33 C19 3.3480 -5.3589 -1.2036 C.3 1 UNK 0.0730 34 O7 1.9918 -5.1953 -0.7840 O.3 1 UNK -0.3924 35 O8 3.1730 -3.5450 -2.7916 O.3 1 UNK -0.3381 36 O9 6.1301 -4.5788 -0.8895 O.3 1 UNK -0.3864 37 O10 7.2747 -2.9845 -2.9706 O.3 1 UNK -0.3834 38 N6 5.5210 -1.0427 -4.1781 N.4 1 UNK 0.2325 39 C20 5.1726 -0.8173 -5.5873 C.3 1 UNK -0.0443 40 O11 2.6694 0.8518 -3.4771 O.3 1 UNK -0.3763 41 H 0.8506 3.1111 -1.2899 H 1 UNK 0.0256 42 H1 1.4102 2.8678 -2.9272 H 1 UNK 0.0256 43 H2 2.4217 2.4036 -1.5802 H 1 UNK 0.0256 44 H3 -0.2261 1.1646 -2.2819 H 1 UNK 0.0628 45 H4 1.0785 -1.1247 -4.6076 H 1 UNK 0.1059 46 H5 1.5826 -1.8800 -1.9780 H 1 UNK 0.0682 47 H6 2.9063 0.3263 -0.3156 H 1 UNK 0.0938 48 H7 2.2361 0.3542 1.7650 H 1 UNK 0.0659 49 H8 2.7752 -2.4569 2.7192 H 1 UNK 0.0746 50 H9 3.3143 0.2143 4.0144 H 1 UNK 0.0665 51 H10 1.4309 -2.0155 4.7784 H 1 UNK 0.0746 52 H11 0.8918 0.7956 3.8241 H 1 UNK 0.0656 53 H12 0.3527 -1.8757 2.5290 H 1 UNK 0.0647 54 H13 -0.1410 0.7899 1.6354 H 1 UNK 0.2100 55 H14 -0.8770 -1.3271 4.5400 H 1 UNK 0.2100 56 H15 2.3699 0.2926 6.2946 H 1 UNK 0.2583 57 H16 -0.0581 -2.1608 5.8216 H 1 UNK 0.3062 58 H17 1.5132 0.3846 8.5144 H 1 UNK 0.2546 59 H18 0.2243 -0.6330 8.9737 H 1 UNK 0.2546 60 H19 3.8080 -2.4512 4.9081 H 1 UNK 0.2101 61 H20 4.5383 -0.4905 1.4721 H 1 UNK 0.2583 62 H21 6.7398 -1.2136 1.2985 H 1 UNK 0.3062 63 H22 4.1007 -3.5155 3.2824 H 1 UNK 0.2546 64 H23 5.7061 -4.0564 3.0872 H 1 UNK 0.2546 65 H24 2.9908 -1.9881 -4.1147 H 1 UNK 0.0970 66 H25 5.1512 -3.0620 -4.5327 H 1 UNK 0.0928 67 H26 5.8782 -2.1023 -1.7610 H 1 UNK 0.0679 68 H27 5.4778 -4.9103 -2.8028 H 1 UNK 0.0648 69 H28 3.8191 -3.3009 -0.8600 H 1 UNK 0.0647 70 H29 3.9314 -5.7310 -0.3875 H 1 UNK 0.0584 71 H30 3.3885 -6.0532 -2.0167 H 1 UNK 0.0584 72 H31 1.9551 -4.5659 -0.0469 H 1 UNK 0.2095 73 H32 6.0457 -3.9092 -0.1927 H 1 UNK 0.2100 74 H33 7.3168 -3.6422 -3.6823 H 1 UNK 0.2102 75 H34 6.5339 -0.9872 -4.0719 H 1 UNK 0.2016 76 H35 5.0628 -0.3287 -3.6118 H 1 UNK 0.2016 77 H36 5.6466 -1.5596 -6.1950 H 1 UNK 0.0777 78 H37 5.5061 0.1545 -5.8861 H 1 UNK 0.0777 79 H38 4.1113 -0.8827 -5.7072 H 1 UNK 0.0777 80 H39 2.3150 1.5371 -4.0651 H 1 UNK 0.2109 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 40 1 7 4 5 2 8 6 7 1 9 6 27 1 10 7 8 1 11 7 9 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 1 16 11 23 1 17 12 13 1 18 12 22 1 19 13 14 1 20 13 18 1 21 14 15 1 22 14 17 1 23 15 16 1 24 18 19 1 25 19 20 2 26 19 21 1 27 23 24 1 28 24 25 2 29 24 26 1 30 27 28 1 31 28 35 1 32 28 29 1 33 29 30 1 34 29 38 1 35 30 31 1 36 30 37 1 37 31 32 1 38 31 36 1 39 32 33 1 40 32 35 1 41 33 34 1 42 38 39 1 43 1 41 1 44 1 42 1 45 1 43 1 46 2 44 1 47 4 45 1 48 6 46 1 49 7 47 1 50 10 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 23 61 1 64 25 62 1 65 26 63 1 66 26 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 33 71 1 74 34 72 1 75 36 73 1 76 37 74 1 77 38 75 1 78 38 76 1 79 39 77 1 80 39 78 1 81 39 79 1 82 40 80 1