@MOLECULE DB04389 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 8.2663 1.0527 2.5190 S.2 1 noname 0.0022 2 P1 6.6444 1.0748 1.4436 P 1 noname -0.0061 3 O1 6.8925 1.3178 -0.1189 O.3 1 noname -0.0683 4 O2 6.1453 -0.4244 1.5903 O.3 1 noname -0.1861 5 O3 5.6128 2.0739 2.1026 O.3 1 noname -0.1984 6 P2 6.7342 2.7631 -0.8265 P 1 noname 0.0649 7 C1 4.7697 -0.6235 1.3424 C.3 1 noname 0.0892 8 O4 6.1007 2.4899 -2.1376 O.2 1 noname -0.2175 9 O5 5.6917 3.6733 -0.0293 O.3 1 noname -0.1858 10 C2 8.2360 3.6220 -1.0464 C.3 1 noname 0.1625 11 C3 4.5316 -2.0240 1.9062 C.3 1 noname 0.1129 12 P3 9.5378 3.2656 0.0499 P 1 noname 0.0263 13 O6 4.8043 -2.0708 3.3100 O.3 1 noname -0.3483 14 C4 3.0821 -2.4359 1.6976 C.3 1 noname 0.1127 15 O7 10.7806 4.0082 -0.2380 O.2 1 noname -0.2254 16 O8 9.8940 1.7003 0.0839 O.3 1 noname -0.1785 17 O9 9.1155 3.6847 1.5359 O.3 1 noname -0.1907 18 C5 4.0864 -3.2197 3.7545 C.3 1 noname 0.1590 19 O10 3.0211 -3.3278 0.5898 O.3 1 noname -0.3873 20 C6 2.7238 -3.0701 3.0434 C.3 1 noname 0.1258 21 C7 10.3309 1.2345 -1.1966 C.3 1 noname 0.0893 22 N1 4.1323 -3.3161 5.1957 N.3 1 noname 0.0257 23 O11 2.0456 -4.3131 2.9249 O.3 1 noname -0.3857 24 C8 10.6248 -0.2618 -1.1204 C.3 1 noname 0.1129 25 C9 5.2621 -3.4676 5.9169 C.2 1 noname 0.1238 26 C10 3.1063 -3.2773 6.0865 C.2 1 noname -0.0362 27 O12 9.4546 -0.9435 -0.7330 O.3 1 noname -0.3483 28 C11 10.9986 -0.8472 -2.4809 C.3 1 noname 0.1127 29 N2 6.5730 -3.5656 5.5296 N.2 1 noname -0.2441 30 C12 4.8803 -3.5091 7.2620 C.2 1 noname 0.0254 31 N3 3.5529 -3.3942 7.3536 N.2 1 noname -0.2172 32 C13 9.7425 -2.2971 -1.0645 C.3 1 noname 0.1590 33 O13 12.3721 -0.6064 -2.7607 O.3 1 noname -0.3873 34 C14 10.6377 -2.3309 -2.3189 C.3 1 noname 0.1258 35 C15 7.5487 -3.7057 6.4810 C.2 1 noname 0.0503 36 C16 5.8847 -3.6526 8.2431 C.2 1 noname 0.0729 37 N4 8.5077 -3.0085 -1.0122 N.3 1 noname 0.0257 38 O14 11.7729 -3.1470 -2.0185 O.3 1 noname -0.3857 39 N5 7.1806 -3.7443 7.8037 N.2 1 noname -0.2575 40 N6 5.5848 -3.6975 9.5483 N.3 1 noname -0.1031 41 C17 8.3028 -4.0459 -0.1963 C.2 1 noname 0.1238 42 C18 7.3275 -2.7126 -1.6118 C.2 1 noname -0.0362 43 N7 9.1817 -4.7251 0.6148 N.2 1 noname -0.2441 44 C19 6.9341 -4.2884 -0.2320 C.2 1 noname 0.0254 45 N8 6.3425 -3.5132 -1.1509 N.2 1 noname -0.2172 46 C20 8.6912 -5.6916 1.4467 C.2 1 noname 0.0503 47 C21 6.4307 -5.2300 0.6824 C.2 1 noname 0.0729 48 N9 7.3309 -5.9054 1.4661 N.2 1 noname -0.2575 49 N10 5.1146 -5.4601 0.7848 N.3 1 noname -0.1031 50 H1 5.6750 2.0137 3.0586 H 1 noname 0.2259 51 H2 4.2274 0.1058 1.9442 H 1 noname 0.0604 52 H3 4.6391 -0.6421 0.2604 H 1 noname 0.0604 53 H4 5.8232 3.5585 0.9147 H 1 noname 0.2260 54 H5 8.5998 3.3101 -2.0254 H 1 noname 0.0573 55 H6 7.9931 4.6687 -0.8633 H 1 noname 0.0573 56 H7 5.2267 -2.7215 1.4387 H 1 noname 0.0657 57 H8 2.3724 -1.6680 1.3899 H 1 noname 0.0657 58 H9 8.9663 2.8949 2.0609 H 1 noname 0.2259 59 H10 4.5617 -4.1740 3.5278 H 1 noname 0.0853 60 H11 3.0385 -4.2337 0.9070 H 1 noname 0.2106 61 H12 1.9626 -2.5165 3.5932 H 1 noname 0.0674 62 H13 9.4822 1.3752 -1.8659 H 1 noname 0.0604 63 H14 11.2708 1.7506 -1.3922 H 1 noname 0.0604 64 H15 1.8567 -4.6593 3.8001 H 1 noname 0.2107 65 H16 11.4013 -0.4250 -0.3731 H 1 noname 0.0657 66 H17 2.0558 -3.1662 5.8180 H 1 noname 0.1016 67 H18 10.5478 -0.3831 -3.3581 H 1 noname 0.0657 68 H19 10.2969 -2.8347 -0.2952 H 1 noname 0.0853 69 H20 12.8566 -0.5215 -1.9363 H 1 noname 0.2106 70 H21 10.2457 -2.7884 -3.2272 H 1 noname 0.0674 71 H22 8.5966 -3.7850 6.1915 H 1 noname 0.1062 72 H23 11.8726 -3.2186 -1.0663 H 1 noname 0.2107 73 H24 6.3243 -3.7144 10.2360 H 1 noname 0.1258 74 H25 4.6194 -3.7144 9.8444 H 1 noname 0.1258 75 H26 7.1890 -1.9353 -2.3634 H 1 noname 0.1016 76 H27 9.3644 -6.2741 2.0755 H 1 noname 0.1062 77 H28 4.4679 -4.6851 0.8234 H 1 noname 0.1258 78 H29 4.7692 -6.4084 0.8234 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 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 10 12 1 12 11 13 1 13 11 14 1 14 12 15 2 15 12 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 16 21 1 21 18 22 1 22 18 20 1 23 20 23 1 24 24 21 1 25 22 25 1 26 22 26 1 27 24 27 1 28 24 28 1 29 25 29 2 30 25 30 1 31 26 31 2 32 27 32 1 33 28 33 1 34 28 34 1 35 29 35 1 36 30 36 2 37 30 31 1 38 32 37 1 39 32 34 1 40 34 38 1 41 35 39 2 42 36 40 1 43 36 39 1 44 37 41 1 45 37 42 1 46 41 43 2 47 41 44 1 48 42 45 2 49 43 46 1 50 44 47 2 51 44 45 1 52 46 48 2 53 47 49 1 54 47 48 1 55 5 50 1 56 7 51 1 57 7 52 1 58 9 53 1 59 10 54 1 60 10 55 1 61 11 56 1 62 14 57 1 63 17 58 1 64 18 59 1 65 19 60 1 66 20 61 1 67 21 62 1 68 21 63 1 69 23 64 1 70 24 65 1 71 26 66 1 72 28 67 1 73 32 68 1 74 33 69 1 75 34 70 1 76 35 71 1 77 38 72 1 78 40 73 1 79 40 74 1 80 42 75 1 81 46 76 1 82 49 77 1 83 49 78 1 @SUBSTRUCTURE 1 noname 1