@MOLECULE DB03664 83 87 1 SMALL USER_CHARGES @ATOM 1 P1 7.9184 0.5888 4.2227 P 1 noname 0.1122 2 O1 9.0840 0.1613 5.0177 O.2 1 noname -0.1761 3 O2 7.6552 2.1073 4.6662 O.3 1 noname -0.0130 4 O3 6.7634 -0.4728 4.5596 O.3 1 noname -0.0130 5 O4 8.3521 0.5424 2.6992 O.3 1 noname -0.1516 6 P2 6.3414 2.8948 4.2195 P 1 noname 0.1107 7 P3 5.6246 -0.8236 3.4891 P 1 noname 0.1107 8 O5 6.5124 4.3103 4.5792 O.2 1 noname -0.1762 9 O6 6.0949 2.7125 2.6515 O.3 1 noname -0.0199 10 O7 5.1304 2.3341 5.0732 O.3 1 noname -0.1516 11 O8 4.9650 -2.0642 3.9049 O.2 1 noname -0.1762 12 O9 4.5991 0.3870 3.5328 O.3 1 noname -0.0199 13 O10 6.2234 -1.0070 2.0338 O.3 1 noname -0.1516 14 P4 5.0475 3.7156 1.9833 P 1 noname 0.0686 15 P5 3.4296 0.4037 2.4684 P 1 noname 0.0686 16 O11 4.8733 3.3472 0.5686 O.2 1 noname -0.1855 17 O12 5.5865 5.1961 2.1105 O.3 1 noname -0.1455 18 O13 3.6743 3.6937 2.7740 O.3 1 noname -0.1575 19 O14 2.5496 1.5477 2.7579 O.2 1 noname -0.1855 20 O15 2.6021 -0.9194 2.6497 O.3 1 noname -0.1455 21 O16 4.0459 0.4878 1.0094 O.3 1 noname -0.1575 22 C1 4.5716 6.0595 1.6047 C.3 1 noname 0.0915 23 C2 1.5375 -0.8025 1.7349 C.3 1 noname 0.0915 24 C3 5.0242 7.4936 1.7296 C.3 1 noname 0.1127 25 C4 0.4928 -1.7290 2.2783 C.3 1 noname 0.1130 26 O17 4.0639 8.3341 1.1391 O.3 1 noname -0.3508 27 C5 5.1580 7.9615 3.1732 C.3 1 noname 0.1124 28 O18 0.0712 -1.3380 3.5778 O.3 1 noname -0.3483 29 C6 -0.6819 -1.6234 1.3361 C.3 1 noname 0.1127 30 C7 4.5888 9.5961 1.5413 C.3 1 noname 0.1514 31 O19 6.4064 7.5487 3.7049 O.3 1 noname -0.3873 32 C8 5.1422 9.4541 2.9733 C.3 1 noname 0.1230 33 C9 -1.1313 -2.0856 3.6581 C.3 1 noname 0.1590 34 O20 -0.5541 -2.6569 0.3662 O.3 1 noname -0.3873 35 C10 -1.8394 -1.7587 2.3199 C.3 1 noname 0.1258 36 N1 3.5647 10.5677 1.4733 N.3 1 noname 0.0573 37 O21 6.4355 10.0108 3.0408 O.3 1 noname -0.3860 38 N2 -1.7787 -1.8210 4.9129 N.3 1 noname 0.0257 39 O22 -2.7639 -2.7643 1.9392 O.3 1 noname -0.3857 40 C11 3.7350 11.6347 0.6182 C.2 1 noname 0.1091 41 C12 2.4271 10.4171 2.2657 C.2 1 noname -0.0431 42 C13 -1.2384 -2.0858 6.1216 C.2 1 noname 0.1238 43 C14 -3.0046 -1.2837 5.1305 C.2 1 noname -0.0362 44 O23 4.7560 11.7489 -0.0938 O.2 1 noname -0.2474 45 N3 2.7220 12.5703 0.5874 N.2 1 noname -0.1286 46 C15 1.3742 11.3714 2.2617 C.2 1 noname 0.0228 47 N4 -0.0292 -2.6212 6.4817 N.2 1 noname -0.2441 48 C16 -2.1874 -1.6891 7.0683 C.2 1 noname 0.0254 49 N5 -3.2645 -1.1994 6.4501 N.2 1 noname -0.2172 50 C17 1.5698 12.4621 1.3773 C.2 1 noname 0.0411 51 C18 0.2696 -2.7790 7.8103 C.2 1 noname 0.0503 52 C19 -1.8813 -1.8536 8.4361 C.2 1 noname 0.0729 53 O24 0.6224 13.4202 1.2941 O.3 1 noname -0.2572 54 N6 -0.6598 -2.3939 8.7453 N.2 1 noname -0.2575 55 N7 -2.7487 -1.4965 9.3931 N.3 1 noname -0.1031 56 H1 8.4324 -0.3717 2.4170 H 1 noname 0.2283 57 H2 5.3284 2.4257 6.0081 H 1 noname 0.2283 58 H3 6.3044 -1.9431 1.8368 H 1 noname 0.2283 59 H4 3.8485 3.6965 3.7180 H 1 noname 0.2283 60 H5 4.1890 -0.3990 0.6708 H 1 noname 0.2283 61 H6 4.4879 5.8285 0.5428 H 1 noname 0.0605 62 H7 3.7123 5.9236 2.2614 H 1 noname 0.0605 63 H8 1.1702 0.2215 1.8025 H 1 noname 0.0605 64 H9 1.8927 -1.1922 0.7810 H 1 noname 0.0605 65 H10 5.9680 7.5862 1.1922 H 1 noname 0.0657 66 H11 0.8840 -2.7378 2.4101 H 1 noname 0.0657 67 H12 4.4445 7.5642 3.8952 H 1 noname 0.0657 68 H13 -0.7807 -0.7550 0.6848 H 1 noname 0.0657 69 H14 5.3370 9.9210 0.8183 H 1 noname 0.0816 70 H15 6.3659 7.5621 4.6639 H 1 noname 0.2106 71 H16 4.6271 9.9952 3.7671 H 1 noname 0.0671 72 H17 -1.0086 -3.1606 3.7895 H 1 noname 0.0853 73 H18 -0.4497 -3.5015 0.8104 H 1 noname 0.2106 74 H19 -2.5130 -0.9020 2.3386 H 1 noname 0.0674 75 H20 6.6893 10.1201 3.9602 H 1 noname 0.2107 76 H21 -3.1370 -3.1701 2.7251 H 1 noname 0.2107 77 H22 2.3595 9.5345 2.9018 H 1 noname 0.0759 78 H23 -3.6911 -0.9618 4.3474 H 1 noname 0.1016 79 H24 0.4869 11.2745 2.8873 H 1 noname 0.0677 80 H25 1.2262 -3.2020 8.1170 H 1 noname 0.1062 81 H26 0.3586 13.6870 2.1777 H 1 noname 0.2199 82 H27 -2.4275 -1.3619 10.3412 H 1 noname 0.1258 83 H28 -3.7236 -1.3619 9.1663 H 1 noname 0.1258 @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 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 14 16 2 16 14 17 1 17 14 18 1 18 15 19 2 19 15 20 1 20 15 21 1 21 17 22 1 22 20 23 1 23 24 22 1 24 25 23 1 25 24 26 1 26 24 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 27 31 1 31 27 32 1 32 28 33 1 33 29 34 1 34 29 35 1 35 30 36 1 36 30 32 1 37 32 37 1 38 33 38 1 39 33 35 1 40 35 39 1 41 36 40 1 42 36 41 1 43 38 42 1 44 38 43 1 45 40 44 2 46 40 45 1 47 41 46 2 48 42 47 2 49 42 48 1 50 43 49 2 51 45 50 2 52 46 50 1 53 47 51 1 54 48 52 2 55 48 49 1 56 50 53 1 57 51 54 2 58 52 55 1 59 52 54 1 60 5 56 1 61 10 57 1 62 13 58 1 63 18 59 1 64 21 60 1 65 22 61 1 66 22 62 1 67 23 63 1 68 23 64 1 69 24 65 1 70 25 66 1 71 27 67 1 72 29 68 1 73 30 69 1 74 31 70 1 75 32 71 1 76 33 72 1 77 34 73 1 78 35 74 1 79 37 75 1 80 39 76 1 81 41 77 1 82 43 78 1 83 46 79 1 84 51 80 1 85 53 81 1 86 55 82 1 87 55 83 1 @SUBSTRUCTURE 1 noname 1