@MOLECULE DB04230 88 90 1 SMALL USER_CHARGES @ATOM 1 P1 5.5894 -5.7226 -0.7241 P 1 noname 0.0666 2 O1 4.5032 -6.6982 -0.5246 O.2 1 noname -0.1857 3 O2 6.2925 -6.0598 -2.1470 O.3 1 noname -0.0271 4 O3 4.8787 -4.3002 -0.7153 O.3 1 noname -0.1470 5 O4 6.6037 -5.7697 0.4931 O.3 1 noname -0.1576 6 P2 7.8653 -5.8647 -2.3176 P 1 noname 0.0671 7 C1 5.4698 -3.1993 -1.4293 C.3 1 noname 0.0705 8 O5 8.2899 -6.7259 -3.4248 O.2 1 noname -0.1856 9 O6 8.1460 -4.3478 -2.7395 O.3 1 noname -0.1456 10 O7 8.6408 -6.3363 -0.9960 O.3 1 noname -0.1575 11 C2 5.3421 -3.1933 -2.9811 C.3 1 noname 0.0229 12 C3 9.1013 -3.6905 -1.9335 C.3 1 noname 0.0915 13 C4 3.9796 -3.2368 -3.7208 C.3 1 noname 0.1249 14 C5 6.2005 -2.0664 -3.5591 C.3 1 noname -0.0547 15 C6 5.9944 -4.5095 -3.4091 C.3 1 noname -0.0547 16 C7 8.9126 -2.2068 -2.2165 C.3 1 noname 0.1143 17 O8 4.2894 -3.4503 -5.1091 O.3 1 noname -0.3838 18 C8 2.8661 -4.0956 -3.2820 C.2 1 noname 0.0326 19 O9 8.2063 -1.5910 -1.1525 O.3 1 noname -0.3482 20 C9 10.2906 -1.5569 -2.3825 C.3 1 noname 0.1318 21 O10 1.7139 -3.8185 -3.8974 O.3 1 noname -0.2575 22 N1 2.9140 -5.0616 -2.4272 N.2 1 noname -0.2205 23 C10 8.6497 -0.2417 -1.2097 C.3 1 noname 0.1590 24 O11 10.5692 -1.1245 -3.7333 O.3 1 noname -0.1482 25 C11 10.1758 -0.3906 -1.3926 C.3 1 noname 0.1271 26 C12 1.9028 -5.8718 -1.9474 C.3 1 noname 0.0491 27 N2 8.1099 0.4467 -0.0679 N.3 1 noname 0.0257 28 P3 10.6905 -2.2674 -4.8507 P 1 noname 0.0165 29 O12 10.7877 0.8104 -1.8450 O.3 1 noname -0.3856 30 C13 2.2153 -7.3312 -2.2844 C.3 1 noname 0.0312 31 C14 6.7939 0.6340 0.1462 C.2 1 noname 0.1238 32 C15 8.7624 0.9772 0.9976 C.2 1 noname -0.0362 33 O13 11.2507 -1.6925 -6.0768 O.2 1 noname -0.1963 34 O14 11.5998 -3.4605 -4.3414 O.3 1 noname -0.1643 35 O15 9.2433 -2.8400 -5.1595 O.3 1 noname -0.1643 36 C16 1.1688 -8.1697 -1.7879 C.2 1 noname 0.0179 37 N3 5.6944 0.3067 -0.5995 N.2 1 noname -0.2441 38 C17 6.6743 1.2582 1.3842 C.2 1 noname 0.0254 39 N4 7.8908 1.4759 1.8959 N.2 1 noname -0.2172 40 O16 1.2292 -9.4762 -1.9662 O.3 1 noname -0.2652 41 N5 0.1773 -7.6554 -1.1731 N.2 1 noname -0.2313 42 C18 4.4338 0.5741 -0.1460 C.2 1 noname 0.0503 43 C19 5.3754 1.5253 1.8561 C.2 1 noname 0.0729 44 C20 -0.8290 -8.4617 -0.6957 C.3 1 noname 0.0434 45 N6 4.3055 1.1757 1.0766 N.2 1 noname -0.2575 46 N7 5.1800 2.1071 3.0502 N.3 1 noname -0.1031 47 C21 -1.8880 -7.6005 -0.0045 C.3 1 noname -0.0087 48 C22 -3.0077 -8.4977 0.5267 C.3 1 noname 0.1013 49 N8 -3.9595 -7.7237 1.1478 N.2 1 noname 0.0462 50 O17 -4.8989 -8.2242 1.6214 O.2 1 noname -0.1451 51 O18 -3.8150 -6.4683 1.2051 O.3 1 noname -0.1451 52 H1 6.7913 -6.6839 0.7182 H 1 noname 0.2283 53 H2 4.9114 -2.3360 -1.0672 H 1 noname 0.0583 54 H3 6.5320 -3.2949 -1.2041 H 1 noname 0.0583 55 H4 8.6608 -7.2955 -0.9618 H 1 noname 0.2283 56 H5 8.8220 -3.8893 -0.8988 H 1 noname 0.0605 57 H6 10.0802 -3.9969 -2.3023 H 1 noname 0.0605 58 H7 3.4677 -2.2939 -3.5284 H 1 noname 0.0697 59 H8 6.6396 -1.4899 -2.7449 H 1 noname 0.0238 60 H9 6.9947 -2.4925 -4.1721 H 1 noname 0.0238 61 H10 5.5787 -1.4139 -4.1721 H 1 noname 0.0238 62 H11 6.2770 -5.0796 -2.5241 H 1 noname 0.0238 63 H12 5.2881 -5.0885 -4.0040 H 1 noname 0.0238 64 H13 6.8829 -4.2980 -4.0040 H 1 noname 0.0238 65 H14 8.2777 -2.0461 -3.0879 H 1 noname 0.0657 66 H15 4.3290 -4.3929 -5.2869 H 1 noname 0.2111 67 H16 11.1428 -2.2226 -2.2455 H 1 noname 0.0671 68 H17 1.0322 -3.6545 -3.2416 H 1 noname 0.2196 69 H18 8.2294 0.3851 -1.9961 H 1 noname 0.0853 70 H19 10.7555 -0.5237 -0.4792 H 1 noname 0.0674 71 H20 1.9356 -5.7524 -0.8645 H 1 noname 0.0520 72 H21 1.0138 -5.5716 -2.5021 H 1 noname 0.0520 73 H22 11.0561 1.3373 -1.0887 H 1 noname 0.2107 74 H23 2.1873 -7.4385 -3.3688 H 1 noname 0.0372 75 H24 3.1091 -7.6193 -1.7311 H 1 noname 0.0372 76 H25 9.8457 0.9998 1.1164 H 1 noname 0.1016 77 H26 11.6070 -3.4701 -3.3814 H 1 noname 0.2283 78 H27 8.7877 -3.0203 -4.3339 H 1 noname 0.2283 79 H28 1.2495 -9.9151 -1.1126 H 1 noname 0.2195 80 H29 3.5579 0.3157 -0.7411 H 1 noname 0.1062 81 H30 -1.2728 -8.9116 -1.5838 H 1 noname 0.0516 82 H31 -0.3510 -9.0924 0.0539 H 1 noname 0.0516 83 H32 5.9696 2.3260 3.6406 H 1 noname 0.1258 84 H33 4.2432 2.3260 3.3581 H 1 noname 0.1258 85 H34 -1.4084 -7.1485 0.8637 H 1 noname 0.0306 86 H35 -2.3302 -6.9677 -0.7740 H 1 noname 0.0306 87 H36 -3.5231 -8.9488 -0.3213 H 1 noname 0.0568 88 H37 -2.6013 -9.1296 1.3164 H 1 noname 0.0568 @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 47 48 1 51 48 49 1 52 49 50 2 53 49 51 1 54 5 52 1 55 7 53 1 56 7 54 1 57 10 55 1 58 12 56 1 59 12 57 1 60 13 58 1 61 14 59 1 62 14 60 1 63 14 61 1 64 15 62 1 65 15 63 1 66 15 64 1 67 16 65 1 68 17 66 1 69 20 67 1 70 21 68 1 71 23 69 1 72 25 70 1 73 26 71 1 74 26 72 1 75 29 73 1 76 30 74 1 77 30 75 1 78 32 76 1 79 34 77 1 80 35 78 1 81 40 79 1 82 42 80 1 83 44 81 1 84 44 82 1 85 46 83 1 86 46 84 1 87 47 85 1 88 47 86 1 89 48 87 1 90 48 88 1 @SUBSTRUCTURE 1 noname 1