@MOLECULE DB02332 87 92 1 SMALL USER_CHARGES @ATOM 1 P1 6.1867 2.0290 -4.0596 P 1 noname 0.0671 2 O1 5.5576 0.7404 -4.3707 O.2 1 noname -0.1856 3 O2 5.9745 2.4668 -2.5307 O.3 1 noname -0.0270 4 O3 5.5107 3.1572 -4.9661 O.3 1 noname -0.1456 5 O4 7.7185 1.9866 -4.4757 O.3 1 noname -0.1575 6 P2 6.2710 1.4367 -1.3453 P 1 noname 0.0671 7 C1 6.1422 4.4066 -4.6618 C.3 1 noname 0.0915 8 O5 5.5101 1.9076 -0.1774 O.2 1 noname -0.1856 9 O6 7.7693 1.3894 -0.8348 O.3 1 noname -0.1456 10 O7 5.7755 -0.0173 -1.7099 O.3 1 noname -0.1575 11 C2 5.6987 5.4213 -5.6987 C.3 1 noname 0.1130 12 C3 8.7220 1.5032 -1.8575 C.3 1 noname 0.0911 13 O8 4.2785 5.4498 -5.7125 O.3 1 noname -0.3483 14 C4 6.1862 6.8164 -5.3126 C.3 1 noname 0.1127 15 C5 10.0981 1.4461 -1.2426 C.3 1 noname 0.1068 16 C6 3.9909 6.7140 -6.2855 C.3 1 noname 0.1590 17 O9 7.2931 7.1816 -6.1315 O.3 1 noname -0.3873 18 C7 4.9359 7.6729 -5.5337 C.3 1 noname 0.1258 19 O10 10.1733 0.1658 -0.6084 O.3 1 noname -0.3878 20 C8 11.1528 1.6644 -2.3623 C.3 1 noname 0.1084 21 N1 2.5693 6.9131 -6.2367 N.3 1 noname 0.0257 22 O11 5.1649 8.8622 -6.2792 O.3 1 noname -0.3857 23 O12 11.0910 2.9991 -2.9109 O.3 1 noname -0.3875 24 C9 12.5250 1.4984 -1.6759 C.3 1 noname 0.0867 25 C10 1.6791 6.0892 -6.8233 C.2 1 noname 0.1433 26 C11 1.8628 7.8928 -5.6176 C.2 1 noname -0.0297 27 O13 12.6993 0.1955 -1.1278 O.3 1 noname -0.3898 28 C12 13.7877 1.7178 -2.5476 C.3 1 noname 0.0039 29 N2 1.8529 4.9472 -7.5633 N.2 1 noname -0.1935 30 C13 0.4139 6.6027 -6.5304 C.2 1 noname 0.1064 31 N3 0.5385 7.7095 -5.7921 N.2 1 noname -0.1927 32 N4 15.1088 1.6678 -1.9585 N.3 1 noname 0.0820 33 C14 0.7551 4.2814 -8.0388 C.2 1 noname 0.0718 34 C15 -0.7167 5.9178 -7.0215 C.2 1 noname 0.1186 35 C16 16.1798 1.8072 -2.8168 C.2 1 noname 0.0747 36 C17 15.2587 1.4603 -0.5918 C.2 1 noname -0.0120 37 N5 -0.4923 4.7822 -7.7575 N.2 1 noname -0.1847 38 N6 -1.9589 6.3581 -6.7791 N.4 1 noname 0.0351 39 N7 16.1132 2.0442 -4.1838 N.2 1 noname -0.1148 40 C18 17.4764 1.6957 -2.2192 C.2 1 noname 0.0901 41 C19 16.5363 1.3402 -0.0388 C.2 1 noname -0.0058 42 C20 14.1369 1.3275 0.2182 C.2 1 noname -0.0472 43 C21 17.2168 2.1980 -4.9824 C.2 1 noname 0.1829 44 N8 17.5987 1.4516 -0.8810 N.2 1 noname -0.2026 45 C22 18.5975 1.8599 -3.0496 C.2 1 noname 0.0853 46 C23 16.6999 0.7588 1.2131 C.2 1 noname -0.0235 47 C24 14.2867 1.0754 1.5770 C.2 1 noname -0.0563 48 O14 17.1043 2.4156 -6.2082 O.2 1 noname -0.2168 49 N9 18.4407 2.1050 -4.3912 N.2 1 noname -0.0883 50 O15 19.8383 1.7762 -2.5243 O.3 1 noname -0.2453 51 C25 15.5718 0.7031 2.0662 C.2 1 noname -0.0551 52 C26 13.1491 1.1900 2.4850 C.3 1 noname -0.0019 53 C27 15.7255 0.2634 3.4499 C.3 1 noname -0.0016 54 H1 8.2643 1.9715 -3.6861 H 1 noname 0.2283 55 H2 5.7471 4.7177 -3.6947 H 1 noname 0.0605 56 H3 7.2126 4.2429 -4.7861 H 1 noname 0.0605 57 H4 5.6076 -0.5099 -0.9031 H 1 noname 0.2283 58 H5 6.0435 5.1332 -6.6918 H 1 noname 0.0657 59 H6 8.5917 0.6192 -2.4818 H 1 noname 0.0605 60 H7 8.5808 2.4967 -2.2831 H 1 noname 0.0605 61 H8 6.6244 6.9367 -4.3218 H 1 noname 0.0657 62 H9 10.2757 2.1714 -0.4485 H 1 noname 0.0653 63 H10 4.1389 6.7972 -7.3622 H 1 noname 0.0853 64 H11 8.0358 7.4267 -5.5749 H 1 noname 0.2106 65 H12 4.5525 8.1225 -4.6178 H 1 noname 0.0674 66 H13 10.1666 0.2799 0.3447 H 1 noname 0.2106 67 H14 10.9783 1.0156 -3.2206 H 1 noname 0.0656 68 H15 5.3061 9.5957 -5.6762 H 1 noname 0.2107 69 H16 11.0614 3.6382 -2.1952 H 1 noname 0.2106 70 H17 12.4733 2.2305 -0.8700 H 1 noname 0.0632 71 H18 2.3008 8.7172 -5.0549 H 1 noname 0.1017 72 H19 12.6922 0.2480 -0.1693 H 1 noname 0.2105 73 H20 13.8083 0.8895 -3.2558 H 1 noname 0.0344 74 H21 13.7244 2.7437 -2.9105 H 1 noname 0.0344 75 H22 0.8717 3.3722 -8.6285 H 1 noname 0.1064 76 H23 -2.1087 6.4111 -5.7816 H 1 noname 0.2638 77 H24 -2.0767 7.2747 -7.1864 H 1 noname 0.2638 78 H25 -2.6277 5.7202 -7.1864 H 1 noname 0.2638 79 H26 13.1399 1.4210 -0.2121 H 1 noname 0.0632 80 H27 17.6706 0.3639 1.5129 H 1 noname 0.0648 81 H28 19.7810 1.7801 -1.5660 H 1 noname 0.2199 82 H29 13.5019 1.1545 3.5157 H 1 noname 0.0280 83 H30 12.6373 2.1360 2.3085 H 1 noname 0.0280 84 H31 12.4589 0.3650 2.3085 H 1 noname 0.0280 85 H32 15.7296 -0.8260 3.4867 H 1 noname 0.0280 86 H33 16.6654 0.6439 3.8498 H 1 noname 0.0280 87 H34 14.8963 0.6439 4.0463 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 20 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 24 27 1 28 24 28 1 29 25 29 2 30 25 30 1 31 26 31 2 32 28 32 1 33 29 33 1 34 30 34 2 35 30 31 1 36 32 35 1 37 32 36 1 38 33 37 2 39 34 38 1 40 34 37 1 41 35 39 2 42 35 40 1 43 36 41 2 44 36 42 1 45 39 43 1 46 40 44 2 47 40 45 1 48 41 46 1 49 41 44 1 50 42 47 2 51 43 48 2 52 43 49 1 53 45 50 1 54 45 49 2 55 46 51 2 56 47 52 1 57 47 51 1 58 51 53 1 59 5 54 1 60 7 55 1 61 7 56 1 62 10 57 1 63 11 58 1 64 12 59 1 65 12 60 1 66 14 61 1 67 15 62 1 68 16 63 1 69 17 64 1 70 18 65 1 71 19 66 1 72 20 67 1 73 22 68 1 74 23 69 1 75 24 70 1 76 26 71 1 77 27 72 1 78 28 73 1 79 28 74 1 80 33 75 1 81 38 76 1 82 38 77 1 83 38 78 1 84 42 79 1 85 46 80 1 86 50 81 1 87 52 82 1 88 52 83 1 89 52 84 1 90 53 85 1 91 53 86 1 92 53 87 1 @SUBSTRUCTURE 1 noname 1