@MOLECULE DB04628 85 88 1 SMALL USER_CHARGES @ATOM 1 O1 4.2765 8.4278 -3.2977 O.2 1 noname -0.2973 2 C1 3.5975 7.9384 -2.3692 C.2 1 noname 0.0386 3 N1 4.1790 7.6397 -1.1995 N.3 1 noname -0.0737 4 C2 2.1711 7.6922 -2.5592 C.3 1 noname 0.0095 5 C3 3.3783 7.0624 -0.1045 C.3 1 noname 0.0936 6 C4 3.3569 5.5134 -0.1582 C.3 1 noname 0.1766 7 C5 3.8863 7.5245 1.2816 C.3 1 noname 0.1036 8 O2 3.3413 4.7851 1.1126 O.3 1 noname -0.3423 9 O3 2.2756 5.0762 -0.9859 O.3 1 noname -0.3442 10 O4 5.3040 7.4412 1.3123 O.3 1 noname -0.3883 11 C6 3.2295 6.8002 2.5225 C.3 1 noname 0.1169 12 C7 2.6806 5.3733 2.2548 C.3 1 noname 0.1127 13 C8 2.4324 3.6768 -1.2385 C.3 1 noname 0.0965 14 O5 4.0815 6.8319 3.6999 O.3 1 noname -0.3419 15 C9 1.1432 5.3562 2.2463 C.3 1 noname 0.0722 16 C10 1.1793 3.1503 -1.9361 C.3 1 noname 0.1058 17 C11 3.6599 3.3255 -2.1194 C.3 1 noname 0.0401 18 C12 4.2784 8.1704 4.2227 C.3 1 noname 0.1767 19 O6 0.6850 4.0136 2.1844 O.3 1 noname -0.3934 20 O7 0.2180 2.6831 -1.0026 O.3 1 noname -0.3879 21 C13 1.7238 2.0157 -2.8084 C.3 1 noname 0.1095 22 C14 3.1454 2.3930 -3.1997 C.3 1 noname 0.0996 23 C15 4.7461 2.6585 -1.2573 C.3 1 noname 0.0512 24 O8 5.4436 8.1464 5.1077 O.3 1 noname -0.3423 25 C16 3.0075 8.8836 4.7485 C.3 1 noname 0.0936 26 N2 1.1439 1.9564 -4.0417 N.2 1 noname -0.2160 27 O9 3.0153 3.0424 -4.4637 O.3 1 noname -0.2395 28 O10 5.8661 2.3399 -2.0701 O.3 1 noname -0.3957 29 C17 5.5576 9.0661 6.2511 C.3 1 noname 0.1123 30 N3 3.0221 10.2327 4.3385 N.3 1 noname -0.0737 31 C18 2.8967 8.8141 6.2939 C.3 1 noname 0.1032 32 C19 1.8879 2.5075 -4.9247 C.2 1 noname -0.0467 33 C20 4.1912 9.3275 7.0148 C.3 1 noname 0.1102 34 C21 6.5977 8.5288 7.2361 C.3 1 noname 0.0722 35 C22 2.0332 10.7102 3.5706 C.2 1 noname 0.0386 36 O11 1.7805 9.5797 6.7233 O.3 1 noname -0.3883 37 N4 1.5624 2.5425 -6.1931 N.3 1 noname -0.0839 38 O12 4.0609 10.7144 7.2907 O.3 1 noname -0.3874 39 O13 7.8557 8.4240 6.5857 O.3 1 noname -0.3934 40 O14 2.0461 11.9062 3.2072 O.2 1 noname -0.2973 41 C23 0.9408 9.8337 3.1584 C.3 1 noname 0.0095 42 C24 1.4646 3.8839 -6.6164 C.3 1 noname -0.0054 43 C25 2.5512 1.8816 -6.9505 C.3 1 noname -0.0054 44 H1 5.1677 7.8389 -1.1460 H 1 noname 0.1316 45 H2 1.6842 7.6082 -1.5876 H 1 noname 0.0324 46 H3 1.7306 8.5193 -3.1160 H 1 noname 0.0324 47 H4 2.0333 6.7653 -3.1160 H 1 noname 0.0324 48 H5 2.3795 7.4580 -0.2887 H 1 noname 0.0550 49 H6 4.2983 5.1777 -0.5931 H 1 noname 0.0940 50 H7 3.6742 8.5894 1.3775 H 1 noname 0.0647 51 H8 5.6038 7.4236 2.2241 H 1 noname 0.2106 52 H9 2.3697 7.4009 2.8193 H 1 noname 0.0660 53 H10 2.9666 4.6568 3.0248 H 1 noname 0.0657 54 H11 2.5707 3.2808 -0.2324 H 1 noname 0.0637 55 H12 0.7945 5.7368 3.2064 H 1 noname 0.0591 56 H13 0.8040 5.8205 1.3203 H 1 noname 0.0591 57 H14 0.5948 3.9020 -2.4665 H 1 noname 0.0651 58 H15 4.1187 4.1988 -2.5829 H 1 noname 0.0381 59 H16 4.5674 8.7907 3.3743 H 1 noname 0.0940 60 H17 0.5690 3.6737 3.0746 H 1 noname 0.2101 61 H18 0.5367 2.8380 -0.1104 H 1 noname 0.2106 62 H19 1.5290 1.0634 -2.3152 H 1 noname 0.0608 63 H20 3.8505 1.5738 -3.3409 H 1 noname 0.0638 64 H21 5.1096 3.3943 -0.5401 H 1 noname 0.0568 65 H22 4.3611 1.7005 -0.9077 H 1 noname 0.0568 66 H23 2.1182 8.4548 4.2867 H 1 noname 0.0550 67 H24 6.6168 2.1265 -1.5110 H 1 noname 0.2100 68 H25 5.8977 9.9900 5.7832 H 1 noname 0.0657 69 H26 3.7584 10.8722 4.6012 H 1 noname 0.1316 70 H27 2.6770 7.7896 6.5941 H 1 noname 0.0647 71 H28 4.2380 8.8356 7.9864 H 1 noname 0.0656 72 H29 6.7368 9.2734 8.0199 H 1 noname 0.0591 73 H30 6.3195 7.5079 7.4974 H 1 noname 0.0591 74 H31 1.7547 9.5974 7.6828 H 1 noname 0.2106 75 H32 4.0480 10.8519 8.2407 H 1 noname 0.2106 76 H33 8.5523 8.3660 7.2438 H 1 noname 0.2101 77 H34 0.4426 9.4340 4.0417 H 1 noname 0.0324 78 H35 0.2251 10.4005 2.5629 H 1 noname 0.0324 79 H36 1.3390 9.0122 2.5629 H 1 noname 0.0324 80 H37 1.4169 4.5372 -5.7452 H 1 noname 0.0399 81 H38 2.3382 4.1405 -7.2156 H 1 noname 0.0399 82 H39 0.5630 4.0110 -7.2156 H 1 noname 0.0399 83 H40 3.2649 1.4046 -6.2788 H 1 noname 0.0399 84 H41 2.0820 1.1247 -7.5791 H 1 noname 0.0399 85 H42 3.0711 2.6046 -7.5791 H 1 noname 0.0399 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 13 9 1 13 11 14 1 14 11 12 1 15 12 15 1 16 13 16 1 17 13 17 1 18 18 14 1 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 23 1 24 18 24 1 25 18 25 1 26 21 26 1 27 21 22 1 28 22 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 25 31 1 33 26 32 2 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 31 33 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 2 44 35 41 1 45 37 42 1 46 37 43 1 47 3 44 1 48 4 45 1 49 4 46 1 50 4 47 1 51 5 48 1 52 6 49 1 53 7 50 1 54 10 51 1 55 11 52 1 56 12 53 1 57 13 54 1 58 15 55 1 59 15 56 1 60 16 57 1 61 17 58 1 62 18 59 1 63 19 60 1 64 20 61 1 65 21 62 1 66 22 63 1 67 23 64 1 68 23 65 1 69 25 66 1 70 28 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 36 74 1 78 38 75 1 79 39 76 1 80 41 77 1 81 41 78 1 82 41 79 1 83 42 80 1 84 42 81 1 85 42 82 1 86 43 83 1 87 43 84 1 88 43 85 1 @SUBSTRUCTURE 1 noname 1