@MOLECULE DB01829 83 85 1 SMALL USER_CHARGES @ATOM 1 P1 7.9548 -4.8704 -2.3437 P 1 noname 0.0666 2 O1 7.9774 -6.2463 -2.8707 O.2 1 noname -0.1857 3 O2 8.2521 -3.8680 -3.5844 O.3 1 noname -0.0271 4 O3 6.4962 -4.6796 -1.7397 O.3 1 noname -0.1470 5 O4 8.9979 -4.7156 -1.1603 O.3 1 noname -0.1576 6 P2 9.1028 -2.5418 -3.3430 P 1 noname 0.0671 7 C1 5.9154 -3.3646 -1.6711 C.3 1 noname 0.0705 8 O5 9.6717 -2.1520 -4.6361 O.2 1 noname -0.1856 9 O6 8.1095 -1.3798 -2.8729 O.3 1 noname -0.1456 10 O7 10.3147 -2.8230 -2.3317 O.3 1 noname -0.1575 11 C2 5.3901 -2.7373 -2.9959 C.3 1 noname 0.0229 12 C3 8.5062 -0.7243 -1.6867 C.3 1 noname 0.0915 13 C4 4.3155 -3.4128 -3.8871 C.3 1 noname 0.1249 14 C5 5.0053 -1.2769 -2.7512 C.3 1 noname -0.0547 15 C6 6.6179 -2.7237 -3.9087 C.3 1 noname -0.0547 16 C7 7.2662 0.0137 -1.2020 C.3 1 noname 0.1143 17 O8 4.2774 -2.6517 -5.1071 O.3 1 noname -0.3838 18 C8 4.3060 -4.8607 -4.1584 C.2 1 noname 0.0326 19 O9 6.6711 -0.6852 -0.1215 O.3 1 noname -0.3482 20 C9 7.6725 1.4238 -0.7599 C.3 1 noname 0.1318 21 O10 3.1809 -5.2790 -4.7435 O.3 1 noname -0.2575 22 N1 5.2528 -5.7060 -3.9237 N.2 1 noname -0.2205 23 C10 6.0046 0.3428 0.5992 C.3 1 noname 0.1590 24 O11 7.1734 2.4691 -1.6246 O.3 1 noname -0.1482 25 C11 7.0613 1.4679 0.6464 C.3 1 noname 0.1271 26 C12 5.2883 -7.0737 -4.1172 C.3 1 noname 0.0491 27 N2 5.4902 -0.2339 1.8124 N.3 1 noname 0.0257 28 P3 7.7366 2.5005 -3.1250 P 1 noname 0.0165 29 O12 6.4980 2.7273 0.9897 O.3 1 noname -0.3856 30 C13 6.4181 -7.4223 -5.0883 C.3 1 noname 0.0312 31 C14 4.5538 -1.2005 1.8492 C.2 1 noname 0.1238 32 C15 5.8494 0.0167 3.0972 C.2 1 noname -0.0362 33 O13 7.3584 3.7655 -3.7610 O.2 1 noname -0.1963 34 O14 9.3116 2.3303 -3.1404 O.3 1 noname -0.1643 35 O15 7.0971 1.2982 -3.9393 O.3 1 noname -0.1643 36 C16 6.4548 -8.8378 -5.2885 C.2 1 noname 0.0178 37 N3 3.8488 -1.8235 0.8558 N.2 1 noname -0.2441 38 C17 4.3879 -1.5469 3.1867 C.2 1 noname 0.0254 39 N4 5.1806 -0.7852 3.9487 N.2 1 noname -0.2172 40 O16 7.3566 -9.3673 -6.0939 O.3 1 noname -0.2652 41 N5 5.6163 -9.5884 -4.6891 N.2 1 noname -0.2315 42 C18 2.9601 -2.8201 1.1447 C.2 1 noname 0.0503 43 C19 3.4795 -2.5802 3.4841 C.2 1 noname 0.0729 44 C20 5.6516 -10.9494 -4.8816 C.3 1 noname 0.0387 45 N6 2.8000 -3.1772 2.4563 N.2 1 noname -0.2575 46 N7 3.2810 -2.9829 4.7494 N.3 1 noname -0.1031 47 C21 4.5480 -11.6104 -4.0533 C.3 1 noname -0.0454 48 H1 9.2670 -5.5852 -0.8552 H 1 noname 0.2283 49 H2 5.0471 -3.5065 -1.0275 H 1 noname 0.0583 50 H3 6.7446 -2.7405 -1.3378 H 1 noname 0.0583 51 H4 10.0005 -2.7501 -1.4275 H 1 noname 0.2283 52 H5 8.7526 -1.5067 -0.9688 H 1 noname 0.0605 53 H6 9.2604 0.0076 -1.9755 H 1 noname 0.0605 54 H7 3.3744 -3.4024 -3.3373 H 1 noname 0.0697 55 H8 4.9558 -1.0890 -1.6787 H 1 noname 0.0238 56 H9 5.7536 -0.6238 -3.2004 H 1 noname 0.0238 57 H10 4.0324 -1.0774 -3.2004 H 1 noname 0.0238 58 H11 7.5226 -2.7137 -3.3008 H 1 noname 0.0238 59 H12 6.6128 -3.6138 -4.5379 H 1 noname 0.0238 60 H13 6.5930 -1.8339 -4.5379 H 1 noname 0.0238 61 H14 6.4908 0.0334 -1.9678 H 1 noname 0.0657 62 H15 4.2539 -3.2505 -5.8572 H 1 noname 0.2111 63 H16 8.7367 1.6489 -0.8298 H 1 noname 0.0671 64 H17 2.5396 -5.5174 -4.0701 H 1 noname 0.2196 65 H18 5.0688 0.7141 0.1815 H 1 noname 0.0853 66 H19 7.7931 1.4024 1.4516 H 1 noname 0.0674 67 H20 5.5315 -7.4905 -3.1398 H 1 noname 0.0520 68 H21 4.3374 -7.3161 -4.5917 H 1 noname 0.0520 69 H22 6.4604 2.8112 1.9453 H 1 noname 0.2107 70 H23 6.1692 -6.9953 -6.0598 H 1 noname 0.0372 71 H24 7.3633 -7.1697 -4.6079 H 1 noname 0.0372 72 H25 6.5800 0.7647 3.4052 H 1 noname 0.1016 73 H26 9.6384 2.2950 -2.2385 H 1 noname 0.2283 74 H27 6.7500 0.6456 -3.3267 H 1 noname 0.2283 75 H28 8.0515 -9.7752 -5.5720 H 1 noname 0.2195 76 H29 2.3966 -3.3148 0.3537 H 1 noname 0.1062 77 H30 5.4236 -11.0890 -5.9383 H 1 noname 0.0512 78 H31 6.6177 -11.2634 -4.4864 H 1 noname 0.0512 79 H32 4.0704 -3.1344 5.3609 H 1 noname 0.1258 80 H33 2.3422 -3.1344 5.0897 H 1 noname 0.1258 81 H34 4.7632 -11.4815 -2.9926 H 1 noname 0.0249 82 H35 3.5900 -11.1468 -4.2887 H 1 noname 0.0249 83 H36 4.5046 -12.6738 -4.2887 H 1 noname 0.0249 @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 1 11 9 12 1 12 11 13 1 13 11 14 1 14 11 15 1 15 16 12 1 16 13 17 1 17 13 18 1 18 16 19 1 19 16 20 1 20 18 21 1 21 18 22 2 22 19 23 1 23 20 24 1 24 20 25 1 25 22 26 1 26 23 27 1 27 23 25 1 28 24 28 1 29 25 29 1 30 26 30 1 31 27 31 1 32 27 32 1 33 28 33 2 34 28 34 1 35 28 35 1 36 30 36 1 37 31 37 2 38 31 38 1 39 32 39 2 40 36 40 1 41 36 41 2 42 37 42 1 43 38 43 2 44 38 39 1 45 41 44 1 46 42 45 2 47 43 46 1 48 43 45 1 49 44 47 1 50 5 48 1 51 7 49 1 52 7 50 1 53 10 51 1 54 12 52 1 55 12 53 1 56 13 54 1 57 14 55 1 58 14 56 1 59 14 57 1 60 15 58 1 61 15 59 1 62 15 60 1 63 16 61 1 64 17 62 1 65 20 63 1 66 21 64 1 67 23 65 1 68 25 66 1 69 26 67 1 70 26 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 32 72 1 75 34 73 1 76 35 74 1 77 40 75 1 78 42 76 1 79 44 77 1 80 44 78 1 81 46 79 1 82 46 80 1 83 47 81 1 84 47 82 1 85 47 83 1 @SUBSTRUCTURE 1 noname 1