@MOLECULE DB01888 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 5.8537 6.0492 -1.6437 S 1 noname -0.1221 2 O1 6.7566 6.7673 -0.5495 O.2 1 noname -0.1983 3 O2 6.7646 5.1149 -2.5522 O.2 1 noname -0.1983 4 N1 5.0853 7.2450 -2.6334 N.3 1 noname 0.0034 5 C1 4.6478 5.0900 -0.8571 C.2 1 noname -0.0053 6 C2 6.1044 8.0525 -3.3017 C.3 1 noname 0.0047 7 C3 4.2515 8.1070 -1.7973 C.3 1 noname 0.0047 8 C4 4.4801 5.2199 0.5629 C.2 1 noname 0.0128 9 C5 3.8561 4.1982 -1.6460 C.2 1 noname 0.0128 10 C6 3.4814 4.4346 1.2113 C.2 1 noname -0.0323 11 C7 2.8634 3.4197 -0.9926 C.2 1 noname -0.0323 12 C8 2.6661 3.5365 0.4381 C.2 1 noname 0.0003 13 N2 1.6978 2.8436 1.1221 N.3 1 noname -0.0018 14 C9 0.8876 1.9138 0.5435 C.2 1 noname -0.0197 15 N3 1.3800 0.6796 0.2169 N.3 1 noname -0.1081 16 C10 -0.3753 2.3227 0.0439 C.2 1 noname -0.0303 17 N4 2.4742 0.1079 0.6134 N.2 1 noname -0.3081 18 C11 0.7741 -0.1420 -0.6580 C.2 1 noname 0.0045 19 C12 -0.9503 1.4574 -0.9189 C.2 1 noname 0.0578 20 C13 2.5915 -1.0936 0.0094 C.2 1 noname 0.0355 21 N5 -0.3870 0.2485 -1.2307 N.2 1 noname -0.2789 22 C14 1.5068 -1.3001 -0.8397 C.2 1 noname 0.0442 23 N6 -1.9433 1.9236 -1.7221 N.3 1 noname -0.0992 24 C15 1.2183 -2.4442 -1.6995 C.3 1 noname 0.0392 25 C16 -1.7223 1.9110 -3.1397 C.3 1 noname 0.0129 26 C17 1.1377 -1.9806 -3.1554 C.3 1 noname -0.0585 27 C18 -0.1171 -3.0674 -1.2881 C.3 1 noname -0.0585 28 C19 -3.0357 2.1108 -3.9591 C.3 1 noname -0.0359 29 C20 -0.5517 2.8950 -3.4905 C.3 1 noname -0.0359 30 C21 -2.9486 3.0101 -5.2414 C.3 1 noname -0.0365 31 C22 -1.0079 4.3178 -3.9030 C.3 1 noname -0.0365 32 C23 -2.0319 4.2796 -5.0915 C.3 1 noname 0.0041 33 N7 -1.3279 4.5236 -6.3494 N.3 1 noname -0.3277 34 H1 6.7259 8.5450 -2.5538 H 1 noname 0.0408 35 H2 6.7263 7.4098 -3.9248 H 1 noname 0.0408 36 H3 5.6209 8.8049 -3.9248 H 1 noname 0.0408 37 H4 4.4528 7.8988 -0.7465 H 1 noname 0.0408 38 H5 4.4796 9.1512 -2.0110 H 1 noname 0.0408 39 H6 3.2003 7.9137 -2.0110 H 1 noname 0.0408 40 H7 5.1016 5.9045 1.1401 H 1 noname 0.0639 41 H8 4.0061 4.1135 -2.7223 H 1 noname 0.0639 42 H9 3.3425 4.5202 2.2890 H 1 noname 0.0639 43 H10 2.2561 2.7363 -1.5861 H 1 noname 0.0639 44 H11 1.5745 3.0285 2.1074 H 1 noname 0.1355 45 H12 -0.8684 3.2363 0.3759 H 1 noname 0.0687 46 H13 3.4210 -1.7803 0.1786 H 1 noname 0.0860 47 H14 -2.7934 2.2589 -1.2919 H 1 noname 0.1299 48 H15 2.0331 -3.1558 -1.5661 H 1 noname 0.0348 49 H16 -1.4113 0.8879 -3.3511 H 1 noname 0.0468 50 H17 1.1013 -2.8498 -3.8120 H 1 noname 0.0236 51 H18 0.2385 -1.3808 -3.2964 H 1 noname 0.0236 52 H19 2.0158 -1.3808 -3.3948 H 1 noname 0.0236 53 H20 -0.1838 -3.0985 -0.2006 H 1 noname 0.0236 54 H21 -0.9358 -2.4673 -1.6853 H 1 noname 0.0236 55 H22 -0.1831 -4.0803 -1.6853 H 1 noname 0.0236 56 H23 -3.2951 1.1168 -4.3237 H 1 noname 0.0283 57 H24 -3.7115 2.6377 -3.2855 H 1 noname 0.0283 58 H25 0.0140 3.0275 -2.5682 H 1 noname 0.0283 59 H26 -0.0657 2.4788 -4.3729 H 1 noname 0.0283 60 H27 -2.4732 2.3908 -6.0021 H 1 noname 0.0283 61 H28 -3.9571 3.3913 -5.4012 H 1 noname 0.0283 62 H29 -1.5443 4.7230 -3.0450 H 1 noname 0.0283 63 H30 -0.1176 4.8232 -4.2774 H 1 noname 0.0283 64 H31 -2.7140 5.1096 -4.9072 H 1 noname 0.0462 65 H32 -1.8480 4.6079 -7.2111 H 1 noname 0.1186 66 H33 -0.3214 4.6079 -6.3567 H 1 noname 0.1186 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 2 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 18 22 2 23 19 23 1 24 19 21 2 25 20 22 1 26 22 24 1 27 25 23 1 28 24 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 32 33 1 37 6 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 13 44 1 48 16 45 1 49 20 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 33 65 1 69 33 66 1 @SUBSTRUCTURE 1 noname 1