@MOLECULE 50396810 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 7.4188 0.2056 0.4548 S 1 noname -0.0613 2 O1 8.4628 1.3863 0.6648 O.2 1 noname -0.1932 3 O2 7.9605 -1.1126 1.1597 O.2 1 noname -0.1932 4 N1 5.8969 0.6496 1.1525 N.3 1 noname 0.0110 5 C1 7.2051 -0.1001 -1.3062 C.3 1 noname 0.0604 6 C2 5.1644 1.5699 0.2141 C.3 1 noname 0.0290 7 C3 6.0906 0.9884 2.5988 C.3 1 noname 0.0290 8 C4 5.0031 3.0193 0.7463 C.3 1 noname 0.0128 9 C5 4.9668 1.9069 3.1135 C.3 1 noname 0.0128 10 N2 4.7529 3.1043 2.2191 N.3 1 noname -0.2963 11 C6 5.3984 4.3340 2.7263 C.3 1 noname 0.0251 12 C7 4.9036 4.6822 4.0678 C.2 1 noname -0.0293 13 C8 5.7763 4.6166 5.1666 C.2 1 noname 0.0174 14 C9 3.5561 5.0641 4.2325 C.2 1 noname 0.0031 15 N3 5.2732 4.9011 6.3997 N.2 1 noname -0.2455 16 C10 3.0065 5.3049 5.5095 C.2 1 noname 0.0132 17 C11 3.9497 5.2165 6.5976 C.2 1 noname 0.0633 18 C12 1.5944 5.5287 5.6669 C.2 1 noname 0.0827 19 N4 3.5575 5.1421 7.8917 N.3 1 noname 0.0175 20 N5 1.0433 5.7204 6.9058 N.2 1 noname -0.2172 21 N6 0.7569 5.5525 4.5706 N.2 1 noname -0.2386 22 C13 3.1636 3.9556 8.4715 C.2 1 noname 0.0119 23 C14 -0.2815 6.0170 7.0621 C.2 1 noname 0.0964 24 C15 -0.5650 5.8516 4.6965 C.2 1 noname 0.0686 25 C16 2.7690 3.9738 9.8322 C.2 1 noname -0.0149 26 C17 3.1183 2.6937 7.7854 C.2 1 noname -0.0085 27 N7 -1.0591 6.1005 5.9458 N.2 1 noname -0.2274 28 N8 -0.8020 6.2202 8.2800 N.3 1 noname -0.0771 29 C18 -1.4341 5.9051 3.5246 C.3 1 noname 0.0696 30 N9 2.3697 2.7935 10.4192 N.2 1 noname -0.2480 31 C19 2.7043 1.4866 8.4011 C.2 1 noname 0.0315 32 C20 2.3254 1.5772 9.7633 C.2 1 noname 0.0011 33 O3 2.6726 0.3167 7.7280 O.3 1 noname -0.2686 34 C21 3.9251 -0.3392 7.8599 C.3 1 noname 0.0424 35 H1 7.1830 -1.1746 -1.4883 H 1 noname 0.0440 36 H2 6.2679 0.3445 -1.6411 H 1 noname 0.0440 37 H3 8.0350 0.3445 -1.8555 H 1 noname 0.0440 38 H4 5.7961 1.6361 -0.6717 H 1 noname 0.0458 39 H5 4.1586 1.1570 0.1367 H 1 noname 0.0458 40 H6 6.0025 0.0465 3.1403 H 1 noname 0.0458 41 H7 7.0162 1.5618 2.6496 H 1 noname 0.0458 42 H8 5.9623 3.5139 0.5928 H 1 noname 0.0444 43 H9 4.1024 3.4209 0.2821 H 1 noname 0.0444 44 H10 4.0446 1.3283 3.0610 H 1 noname 0.0444 45 H11 5.3059 2.3066 4.0692 H 1 noname 0.0444 46 H12 6.4573 4.1024 2.8412 H 1 noname 0.0481 47 H13 5.0859 5.1424 2.0654 H 1 noname 0.0481 48 H14 6.8279 4.3491 5.0640 H 1 noname 0.0843 49 H15 2.9241 5.1759 3.3514 H 1 noname 0.0635 50 H16 3.5588 5.9919 8.4375 H 1 noname 0.1358 51 H17 2.7727 4.8895 10.4235 H 1 noname 0.0856 52 H18 3.4151 2.6497 6.7375 H 1 noname 0.0668 53 H19 -0.1939 6.2968 9.0828 H 1 noname 0.1273 54 H20 -1.8025 6.2968 8.3953 H 1 noname 0.1273 55 H21 -1.6728 4.8914 3.2027 H 1 noname 0.0312 56 H22 -2.3540 6.4319 3.7783 H 1 noname 0.0312 57 H23 -0.9243 6.4319 2.7180 H 1 noname 0.0312 58 H24 1.9946 0.6974 10.3152 H 1 noname 0.0867 59 H25 4.1610 -0.4628 8.9168 H 1 noname 0.0535 60 H26 3.8749 -1.3176 7.3820 H 1 noname 0.0535 61 H27 4.7007 0.2592 7.3820 H 1 noname 0.0535 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 32 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1