@MOLECULE DB04036 85 87 1 SMALL USER_CHARGES @ATOM 1 S1 13.5622 5.6285 -9.2495 S.3 1 noname -0.1008 2 S2 13.3750 7.5690 -9.9454 S.3 1 noname -0.1059 3 C1 12.6816 5.4634 -7.6884 C.3 1 noname 0.0232 4 C2 12.8199 4.0291 -7.1740 C.3 1 noname 0.0514 5 N1 12.1472 3.9029 -5.9815 N.2 1 noname -0.2307 6 C3 12.1322 2.7824 -5.3734 C.2 1 noname 0.0182 7 O1 12.7624 1.7433 -5.8888 O.3 1 noname -0.2652 8 C4 11.4326 2.6512 -4.1332 C.3 1 noname 0.0312 9 C5 11.5709 1.2169 -3.6188 C.3 1 noname 0.0491 10 N2 10.8982 1.0908 -2.4263 N.2 1 noname -0.2205 11 C6 10.8832 -0.0298 -1.8182 C.2 1 noname 0.0326 12 O2 11.5134 -1.0689 -2.3336 O.3 1 noname -0.2575 13 C7 10.1836 -0.1610 -0.5780 C.3 1 noname 0.1249 14 O3 11.0939 -0.5496 0.4402 O.3 1 noname -0.3838 15 C8 9.0915 -1.2234 -0.7183 C.3 1 noname 0.0229 16 C9 8.3430 -1.3637 0.6087 C.3 1 noname 0.0705 17 C10 8.1106 -0.8046 -1.8153 C.3 1 noname -0.0547 18 C11 9.7288 -2.5641 -1.0886 C.3 1 noname -0.0547 19 O4 7.3294 -2.3497 0.4784 O.3 1 noname -0.1470 20 P1 6.5760 -2.4909 1.8141 P 1 noname 0.0666 21 O5 5.5482 -3.4908 1.6820 O.2 1 noname -0.1857 22 O6 5.9345 -1.1415 2.1868 O.3 1 noname -0.0271 23 O7 7.5633 -2.9124 2.9183 O.3 1 noname -0.1576 24 P2 5.1811 -1.2827 3.5225 P 1 noname 0.0671 25 O8 4.5812 -0.0209 3.8710 O.2 1 noname -0.1856 26 O9 4.0819 -2.3520 3.3812 O.3 1 noname -0.1456 27 O10 6.1683 -1.7042 4.6267 O.3 1 noname -0.1575 28 C12 3.3872 -2.4823 4.6128 C.3 1 noname 0.0915 29 C13 2.2951 -3.5446 4.4725 C.3 1 noname 0.1143 30 O11 2.8811 -4.7775 4.1320 O.3 1 noname -0.3482 31 C14 1.5938 -3.7363 5.8190 C.3 1 noname 0.1318 32 C15 1.9101 -5.7126 4.5696 C.3 1 noname 0.1590 33 O12 0.2760 -3.2126 5.7450 O.3 1 noname -0.1482 34 C16 1.5305 -5.2526 5.9789 C.3 1 noname 0.1271 35 N3 2.3865 -7.0503 4.4013 N.3 1 noname 0.0257 36 P3 0.3383 -1.7113 5.4078 P 1 noname 0.0165 37 O13 0.1947 -5.6434 6.2607 O.3 1 noname -0.3856 38 C17 2.7916 -7.5731 3.2221 C.2 1 noname 0.1238 39 C18 2.5656 -8.0232 5.3455 C.2 1 noname -0.0362 40 O14 -0.9981 -1.1803 5.3328 O.2 1 noname -0.1963 41 O15 1.1241 -0.9707 6.5058 O.3 1 noname -0.1643 42 O16 1.0441 -1.5184 4.0527 O.3 1 noname -0.1643 43 N4 2.8215 -7.0536 1.9571 N.2 1 noname -0.2441 44 C19 3.2545 -8.8629 3.5213 C.2 1 noname 0.0254 45 N5 3.0991 -9.1353 4.8119 N.2 1 noname -0.2172 46 C20 3.3475 -7.8113 0.9382 C.2 1 noname 0.0503 47 C21 3.7982 -9.6312 2.4739 C.2 1 noname 0.0729 48 N6 3.8231 -9.0665 1.2320 N.2 1 noname -0.2575 49 N7 4.2719 -10.8663 2.6882 N.3 1 noname -0.1031 50 H1 13.2951 8.3979 -8.9212 H 1 noname 0.1148 51 H2 13.1778 6.0640 -6.9260 H 1 noname 0.0408 52 H3 11.6114 5.5776 -7.8610 H 1 noname 0.0408 53 H4 12.2995 3.3620 -7.8613 H 1 noname 0.0524 54 H5 13.8659 3.8484 -6.9263 H 1 noname 0.0524 55 H6 13.0985 1.1893 -5.1804 H 1 noname 0.2195 56 H7 11.9488 3.3095 -3.4344 H 1 noname 0.0372 57 H8 10.3825 2.8231 -4.3694 H 1 noname 0.0372 58 H9 11.0505 0.5498 -4.3061 H 1 noname 0.0520 59 H10 12.6169 1.0362 -3.3711 H 1 noname 0.0520 60 H11 11.8495 -1.6229 -1.6252 H 1 noname 0.2196 61 H12 9.7978 0.8221 -0.3080 H 1 noname 0.0697 62 H13 11.1339 -1.5077 0.4850 H 1 noname 0.2111 63 H14 9.0390 -1.7582 1.3489 H 1 noname 0.0583 64 H15 7.8163 -0.4287 0.7998 H 1 noname 0.0583 65 H16 7.6902 -1.6936 -2.2855 H 1 noname 0.0238 66 H17 7.3080 -0.2110 -1.3778 H 1 noname 0.0238 67 H18 8.6349 -0.2110 -2.5642 H 1 noname 0.0238 68 H19 9.9870 -3.1071 -0.1795 H 1 noname 0.0238 69 H20 9.0230 -3.1522 -1.6751 H 1 noname 0.0238 70 H21 10.6306 -2.3881 -1.6751 H 1 noname 0.0238 71 H22 7.6033 -3.8705 2.9631 H 1 noname 0.2283 72 H23 6.2084 -2.6623 4.6715 H 1 noname 0.2283 73 H24 4.1255 -2.8492 5.3258 H 1 noname 0.0605 74 H25 2.9027 -1.5197 4.7766 H 1 noname 0.0605 75 H26 1.6077 -3.2898 3.6658 H 1 noname 0.0657 76 H27 2.0455 -3.2041 6.6562 H 1 noname 0.0671 77 H28 1.0398 -5.7594 3.9149 H 1 noname 0.0853 78 H29 2.1022 -5.6787 6.8034 H 1 noname 0.0674 79 H30 0.0661 -5.6810 7.2113 H 1 noname 0.2107 80 H31 2.3124 -7.9238 6.4010 H 1 noname 0.1016 81 H32 1.5407 -1.6104 7.0879 H 1 noname 0.2283 82 H33 1.2431 -2.3763 3.6706 H 1 noname 0.2283 83 H34 3.3865 -7.4252 -0.0804 H 1 noname 0.1062 84 H35 3.6337 -11.6449 2.7689 H 1 noname 0.1258 85 H36 5.2671 -11.0186 2.7689 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 11 12 1 12 11 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 19 20 1 20 20 21 2 21 20 22 1 22 20 23 1 23 22 24 1 24 24 25 2 25 24 26 1 26 24 27 1 27 26 28 1 28 29 28 1 29 29 30 1 30 29 31 1 31 30 32 1 32 31 33 1 33 31 34 1 34 32 35 1 35 32 34 1 36 33 36 1 37 34 37 1 38 35 38 1 39 35 39 1 40 36 40 2 41 36 41 1 42 36 42 1 43 38 43 2 44 38 44 1 45 39 45 2 46 43 46 1 47 44 47 2 48 44 45 1 49 46 48 2 50 47 49 1 51 47 48 1 52 2 50 1 53 3 51 1 54 3 52 1 55 4 53 1 56 4 54 1 57 7 55 1 58 8 56 1 59 8 57 1 60 9 58 1 61 9 59 1 62 12 60 1 63 13 61 1 64 14 62 1 65 16 63 1 66 16 64 1 67 17 65 1 68 17 66 1 69 17 67 1 70 18 68 1 71 18 69 1 72 18 70 1 73 23 71 1 74 27 72 1 75 28 73 1 76 28 74 1 77 29 75 1 78 31 76 1 79 32 77 1 80 34 78 1 81 37 79 1 82 39 80 1 83 41 81 1 84 42 82 1 85 46 83 1 86 49 84 1 87 49 85 1 @SUBSTRUCTURE 1 noname 1