@MOLECULE DB02673 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.9110 -2.1287 2.6916 O.2 1 noname -0.2303 2 C1 1.7276 -1.7309 2.7531 C.2 1 noname 0.1706 3 C2 3.3635 -2.6848 1.5832 C.3 1 noname 0.0492 4 C3 0.7580 -1.8329 1.6544 C.2 1 noname 0.1337 5 C4 1.1221 -1.0987 3.9357 C.2 1 noname 0.1293 6 O2 1.0053 -2.4945 0.5291 O.3 1 noname -0.1501 7 C5 -0.4630 -1.2923 1.7118 C.2 1 noname 0.1136 8 C6 -0.0875 -0.5107 3.9021 C.2 1 noname 0.0786 9 C7 -0.2862 -2.7098 -0.0660 C.3 1 noname 0.0907 10 C8 -0.8142 -0.4479 2.7435 C.2 1 noname 0.0461 11 C9 -1.2865 -1.7032 0.6002 C.3 1 noname 0.0531 12 C10 -0.5651 -4.2352 0.1104 C.3 1 noname 0.0091 13 C11 -1.7306 0.5022 2.6504 C.2 1 noname -0.0924 14 C12 -2.5612 -2.3002 1.0172 C.2 1 noname -0.0646 15 C13 -1.5282 -0.4789 -0.3259 C.3 1 noname -0.0197 16 C14 -1.9984 -4.6574 0.5187 C.3 1 noname 0.0752 17 N1 -2.5107 0.9437 1.6421 N.3 1 noname -0.1527 18 C15 -2.8787 -3.6001 0.9726 C.2 1 noname -0.0618 19 C16 -2.4142 0.6760 0.2300 C.3 1 noname 0.0043 20 O3 -1.8710 -5.5998 1.5751 O.3 1 noname -0.3888 21 C17 -3.6501 1.7078 2.0077 C.3 1 noname 0.0026 22 C18 -3.4237 2.9009 2.9520 C.3 1 noname -0.0400 23 C19 -4.7778 3.3106 3.5082 C.3 1 noname -0.0521 24 C20 -4.5050 4.4222 4.5083 C.3 1 noname -0.0532 25 C21 -5.8454 4.9566 4.9811 C.3 1 noname -0.0532 26 C22 -5.5624 6.0716 5.9814 C.3 1 noname -0.0520 27 C23 -6.9264 6.6374 6.3380 C.3 1 noname -0.0394 28 C24 -6.8581 7.6793 7.4716 C.3 1 noname 0.0143 29 N2 -8.0714 8.5366 7.6324 N.3 1 noname 0.0827 30 C25 -7.9068 9.3867 8.8490 C.2 1 noname 0.0626 31 C26 -9.3753 7.8046 7.7800 C.2 1 noname 0.0626 32 O4 -7.0714 10.2979 9.0340 O.2 1 noname -0.2864 33 C27 -8.9244 8.9257 9.7659 C.2 1 noname 0.0296 34 O5 -10.0063 7.1899 6.8932 O.2 1 noname -0.2864 35 C28 -9.7379 7.9625 9.1511 C.2 1 noname 0.0296 36 C29 -9.0770 9.2750 11.1451 C.2 1 noname -0.0031 37 C30 -10.6991 7.2080 9.8875 C.2 1 noname -0.0031 38 C31 -10.0081 8.4969 11.8989 C.2 1 noname -0.0295 39 C32 -10.7981 7.4814 11.2852 C.2 1 noname -0.0295 40 H1 3.3244 -3.7699 1.6790 H 1 noname 0.0585 41 H2 2.7459 -2.3719 0.7413 H 1 noname 0.0585 42 H3 4.3938 -2.3719 1.4142 H 1 noname 0.0585 43 H4 1.6068 -1.0632 4.9114 H 1 noname 0.0905 44 H5 -0.4826 -0.0809 4.8226 H 1 noname 0.0834 45 H6 -0.2952 -2.4848 -1.1325 H 1 noname 0.0678 46 H7 -0.4165 -4.6690 -0.8784 H 1 noname 0.0328 47 H8 0.0662 -4.5466 0.9426 H 1 noname 0.0328 48 H9 -1.8712 1.0274 3.5952 H 1 noname 0.0768 49 H10 -3.3801 -1.6990 1.4122 H 1 noname 0.0589 50 H11 -0.5428 -0.0363 -0.4715 H 1 noname 0.0298 51 H12 -2.0793 -0.8746 -1.1790 H 1 noname 0.0298 52 H13 -2.5274 -5.0749 -0.3380 H 1 noname 0.0646 53 H14 -3.8917 -3.8052 1.3188 H 1 noname 0.0600 54 H15 -1.9755 1.5982 -0.1510 H 1 noname 0.0435 55 H16 -3.4407 0.4141 -0.0266 H 1 noname 0.0435 56 H17 -1.9142 -6.4895 1.2172 H 1 noname 0.2108 57 H18 -3.9936 2.1194 1.0587 H 1 noname 0.0434 58 H19 -4.2708 0.9932 2.5483 H 1 noname 0.0434 59 H20 -2.8296 2.5425 3.7926 H 1 noname 0.0280 60 H21 -3.0640 3.7321 2.3456 H 1 noname 0.0280 61 H22 -5.3519 3.7417 2.6880 H 1 noname 0.0267 62 H23 -5.1745 2.4606 4.0634 H 1 noname 0.0267 63 H24 -4.0183 3.9668 5.3708 H 1 noname 0.0266 64 H25 -4.0107 5.2285 3.9663 H 1 noname 0.0266 65 H26 -6.3330 5.4111 4.1187 H 1 noname 0.0266 66 H27 -6.3393 4.1513 5.5248 H 1 noname 0.0266 67 H28 -5.1487 5.6147 6.8804 H 1 noname 0.0267 68 H29 -5.0065 6.8517 5.4613 H 1 noname 0.0267 69 H30 -7.2684 7.1707 5.4510 H 1 noname 0.0280 70 H31 -7.5042 5.7986 6.7262 H 1 noname 0.0280 71 H32 -6.7923 7.1116 8.3998 H 1 noname 0.0441 72 H33 -6.0615 8.3711 7.1982 H 1 noname 0.0441 73 H34 -8.5135 10.0910 11.5976 H 1 noname 0.0630 74 H35 -11.3275 6.4590 9.4057 H 1 noname 0.0630 75 H36 -10.1185 8.6822 12.9673 H 1 noname 0.0622 76 H37 -11.4910 6.9030 11.8964 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 9 6 1 9 7 10 1 10 7 11 1 11 8 10 1 12 9 12 1 13 9 11 1 14 10 13 2 15 11 14 1 16 11 15 1 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 18 1 23 17 21 1 24 17 19 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 31 34 2 38 31 35 1 39 33 36 1 40 33 35 2 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 3 40 1 46 3 41 1 47 3 42 1 48 5 43 1 49 8 44 1 50 9 45 1 51 12 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 18 53 1 59 19 54 1 60 19 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 22 59 1 65 22 60 1 66 23 61 1 67 23 62 1 68 24 63 1 69 24 64 1 70 25 65 1 71 25 66 1 72 26 67 1 73 26 68 1 74 27 69 1 75 27 70 1 76 28 71 1 77 28 72 1 78 36 73 1 79 37 74 1 80 38 75 1 81 39 76 1 @SUBSTRUCTURE 1 noname 1