@MOLECULE DB03990 78 81 1 SMALL USER_CHARGES @ATOM 1 S1 -7.6164 -3.7052 -6.6973 S.3 1 noname -0.1186 2 C1 -6.5571 -4.8758 -7.6205 C.3 1 noname 0.1325 3 C2 -7.6603 -2.1330 -7.5819 C.3 1 noname 0.0669 4 O1 -7.0182 -4.9335 -9.0255 O.3 1 noname -0.3562 5 C3 -6.6411 -6.1515 -6.7496 C.3 1 noname 0.1181 6 C4 -6.2041 -1.6041 -7.7141 C.3 1 noname 0.1195 7 C5 -8.6425 -1.2368 -6.7745 C.3 1 noname 0.0972 8 C6 -6.8848 -6.2246 -9.6746 C.3 1 noname 0.1107 9 O2 -5.3976 -6.8359 -6.7915 O.3 1 noname -0.3866 10 C7 -7.7406 -7.0400 -7.3804 C.3 1 noname 0.1118 11 O3 -5.5041 -2.3018 -8.7327 O.3 1 noname -0.3864 12 C8 -6.1828 -0.1130 -8.1000 C.3 1 noname 0.1855 13 O4 -9.9523 -1.4350 -7.2970 O.3 1 noname -0.3889 14 C9 -8.2974 0.2795 -6.8067 C.3 1 noname 0.1109 15 C10 -7.5818 -7.3747 -8.8993 C.3 1 noname 0.1111 16 C11 -7.4568 -6.1447 -11.0914 C.3 1 noname 0.0722 17 O5 -9.0125 -6.4498 -7.1562 O.3 1 noname -0.3874 18 O6 -7.4451 0.6065 -7.9372 O.3 1 noname -0.3414 19 O7 -5.0850 0.5567 -7.4546 O.3 1 noname -0.3408 20 C12 -7.7292 0.7234 -5.4430 C.3 1 noname 0.0722 21 O8 -6.8272 -8.5688 -9.0446 O.3 1 noname -0.3874 22 O9 -6.7456 -5.1656 -11.8345 O.3 1 noname -0.3934 23 C13 -4.8736 1.8563 -8.0394 C.3 1 noname 0.1202 24 O10 -7.4190 2.1084 -5.4876 O.3 1 noname -0.3934 25 C14 -4.4782 1.8042 -9.5556 C.3 1 noname 0.1342 26 C15 -3.9777 2.7799 -7.1401 C.3 1 noname 0.1116 27 O11 -3.3653 0.9356 -9.7332 O.3 1 noname -0.3849 28 C16 -4.2436 3.2325 -10.1134 C.3 1 noname 0.1922 29 O12 -2.9618 2.0376 -6.4779 O.3 1 noname -0.3874 30 C17 -3.3203 3.9431 -7.9469 C.3 1 noname 0.1124 31 O13 -4.1194 4.2848 -9.1032 O.3 1 noname -0.3409 32 O14 -3.1609 3.2265 -11.0715 O.3 1 noname -0.2490 33 C18 -3.1271 5.1884 -7.0757 C.3 1 noname 0.0722 34 C19 -3.1060 4.4002 -11.7680 C.2 1 noname 0.0346 35 O15 -2.5280 6.2183 -7.8483 O.3 1 noname -0.3934 36 C20 -3.9073 4.5798 -12.9524 C.2 1 noname 0.0006 37 C21 -2.2517 5.4442 -11.2705 C.2 1 noname 0.0006 38 C22 -3.9049 5.8494 -13.6047 C.2 1 noname 0.0377 39 C23 -2.2532 6.7159 -11.9177 C.2 1 noname 0.0377 40 C24 -3.0879 6.8963 -13.0658 C.2 1 noname 0.0238 41 N1 -3.1061 8.0645 -13.6472 N.2 1 noname -0.0183 42 O16 -4.0684 8.4281 -14.1940 O.2 1 noname -0.1450 43 O17 -2.0788 8.8020 -13.6170 O.3 1 noname -0.1450 44 H1 -5.5029 -4.7688 -7.8762 H 1 noname 0.0751 45 H2 -8.0024 -2.0358 -8.6123 H 1 noname 0.0474 46 H3 -6.7975 -5.9475 -5.6903 H 1 noname 0.0665 47 H4 -5.6676 -1.7972 -6.7851 H 1 noname 0.0666 48 H5 -8.6560 -1.5591 -5.7333 H 1 noname 0.0641 49 H6 -5.8081 -6.3943 -9.6805 H 1 noname 0.0656 50 H7 -5.0940 -7.0030 -5.8962 H 1 noname 0.2107 51 H8 -7.7294 -7.9827 -6.8332 H 1 noname 0.0657 52 H9 -5.5983 -3.2473 -8.5957 H 1 noname 0.2107 53 H10 -6.0157 -0.0213 -9.1732 H 1 noname 0.0951 54 H11 -10.5750 -1.5293 -6.5724 H 1 noname 0.2106 55 H12 -9.1753 0.8880 -7.0234 H 1 noname 0.0656 56 H13 -8.5510 -7.5925 -9.3480 H 1 noname 0.0657 57 H14 -7.2549 -7.0922 -11.5910 H 1 noname 0.0591 58 H15 -8.4787 -5.7718 -11.0224 H 1 noname 0.0591 59 H16 -9.1695 -6.3770 -6.2119 H 1 noname 0.2106 60 H17 -8.5194 0.6289 -4.6983 H 1 noname 0.0591 61 H18 -6.7747 0.2191 -5.2918 H 1 noname 0.0591 62 H19 -6.6077 -8.9161 -8.1769 H 1 noname 0.2106 63 H20 -6.3070 -4.5618 -11.2306 H 1 noname 0.2101 64 H21 -5.8865 2.2579 -8.0091 H 1 noname 0.0662 65 H22 -7.3429 2.4482 -4.5931 H 1 noname 0.2101 66 H23 -5.2329 1.3192 -10.1746 H 1 noname 0.0683 67 H24 -4.5849 3.1725 -6.3244 H 1 noname 0.0657 68 H25 -3.0259 0.6707 -8.8751 H 1 noname 0.2108 69 H26 -5.1197 3.5767 -10.6631 H 1 noname 0.0956 70 H27 -3.0735 2.1192 -5.5279 H 1 noname 0.2106 71 H28 -2.3580 3.6205 -8.3444 H 1 noname 0.0657 72 H29 -4.1124 5.5661 -6.8027 H 1 noname 0.0591 73 H30 -2.4010 4.9482 -6.2991 H 1 noname 0.0591 74 H31 -2.1454 6.8760 -7.2630 H 1 noname 0.2101 75 H32 -4.5093 3.7633 -13.3510 H 1 noname 0.0650 76 H33 -1.6072 5.2726 -10.4084 H 1 noname 0.0650 77 H34 -4.5131 6.0155 -14.4939 H 1 noname 0.0648 78 H35 -1.6318 7.5298 -11.5442 H 1 noname 0.0648 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 10 17 1 17 10 15 1 18 12 18 1 19 12 19 1 20 14 20 1 21 14 18 1 22 15 21 1 23 16 22 1 24 19 23 1 25 20 24 1 26 23 25 1 27 23 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 30 1 32 28 31 1 33 28 32 1 34 30 33 1 35 30 31 1 36 32 34 1 37 33 35 1 38 34 36 2 39 34 37 1 40 36 38 1 41 37 39 2 42 38 40 2 43 39 40 1 44 40 41 1 45 41 42 2 46 41 43 1 47 2 44 1 48 3 45 1 49 5 46 1 50 6 47 1 51 7 48 1 52 8 49 1 53 9 50 1 54 10 51 1 55 11 52 1 56 12 53 1 57 13 54 1 58 14 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 20 60 1 64 20 61 1 65 21 62 1 66 22 63 1 67 23 64 1 68 24 65 1 69 25 66 1 70 26 67 1 71 27 68 1 72 28 69 1 73 29 70 1 74 30 71 1 75 33 72 1 76 33 73 1 77 35 74 1 78 36 75 1 79 37 76 1 80 38 77 1 81 39 78 1 @SUBSTRUCTURE 1 noname 1