@MOLECULE 125295 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -10.4101 -1.8829 0.8062 O.2 1 noname -0.2760 2 C1 -9.2585 -1.4519 0.5811 C.2 1 noname 0.1334 3 N1 -8.2425 -2.3097 0.4153 N.3 1 noname -0.1119 4 C2 -9.0205 -0.0137 0.4989 C.3 1 noname 0.0099 5 C3 -7.0081 -1.8475 0.1740 C.2 1 noname 0.0533 6 N2 -6.8290 -0.6552 -0.4965 N.2 1 noname -0.2146 7 C4 -5.8790 -2.5748 0.6027 C.2 1 noname 0.0252 8 C5 -5.6332 -0.0808 -0.8000 C.2 1 noname 0.0651 9 C6 -4.5956 -2.0148 0.3071 C.2 1 noname 0.0385 10 N3 -4.5535 -0.7998 -0.3755 N.2 1 noname -0.2275 11 C7 -5.5161 1.1874 -1.5139 C.3 1 noname 0.0676 12 C8 -3.3438 -2.6592 0.6890 C.2 1 noname 0.0021 13 C9 -2.0354 -2.1004 0.3864 C.2 1 noname 0.0119 14 C10 -3.3407 -3.9082 1.3970 C.2 1 noname 0.0203 15 N4 -1.9611 -0.9285 -0.3367 N.3 1 noname -0.0146 16 C11 -0.8119 -2.7385 0.7906 C.2 1 noname -0.0187 17 N5 -2.1567 -4.4969 1.7570 N.2 1 noname -0.2744 18 C12 -0.8408 -0.2492 -0.6406 C.2 1 noname -0.0097 19 C13 -0.9306 -3.9611 1.4863 C.2 1 noname 0.0026 20 C14 -0.2166 0.5720 0.3467 C.2 1 noname -0.0315 21 C15 -0.1548 -0.6011 -1.8298 C.2 1 noname -0.0445 22 C16 1.1222 0.9362 0.1721 C.2 1 noname -0.0913 23 C17 -0.6573 1.0565 1.5727 C.2 1 noname -0.0389 24 C18 1.2037 -0.2111 -1.9874 C.2 1 noname -0.0494 25 N6 1.5011 1.6378 1.2548 N.3 1 noname -0.0874 26 C19 1.8598 0.5455 -0.9718 C.2 1 noname -0.0601 27 C20 0.4525 1.7204 2.0995 C.2 1 noname -0.1308 28 H1 -8.4072 -3.3045 0.4722 H 1 noname 0.1386 29 H2 -8.9519 0.4013 1.5044 H 1 noname 0.0324 30 H3 -8.0880 0.1703 -0.0346 H 1 noname 0.0324 31 H4 -9.8441 0.4609 -0.0346 H 1 noname 0.0324 32 H5 -5.9923 -3.5196 1.1344 H 1 noname 0.0679 33 H6 -5.4407 2.0033 -0.7951 H 1 noname 0.0312 34 H7 -4.6238 1.1709 -2.1398 H 1 noname 0.0312 35 H8 -6.3962 1.3346 -2.1398 H 1 noname 0.0312 36 H9 -4.2622 -4.4233 1.6684 H 1 noname 0.0846 37 H10 -2.8201 -0.5240 -0.6810 H 1 noname 0.1342 38 H11 0.1682 -2.3117 0.5777 H 1 noname 0.0655 39 H12 -0.0499 -4.5072 1.8242 H 1 noname 0.0839 40 H13 -0.6647 -1.1636 -2.6119 H 1 noname 0.0639 41 H14 -1.6455 0.9422 2.0182 H 1 noname 0.0643 42 H15 1.7446 -0.4934 -2.8906 H 1 noname 0.0623 43 H16 2.4171 2.0350 1.4076 H 1 noname 0.1522 44 H17 2.9099 0.8211 -1.0685 H 1 noname 0.0642 45 H18 0.4953 2.2411 3.0561 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 22 26 2 28 23 27 2 29 24 26 1 30 25 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 4 31 1 35 7 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 19 39 1 43 21 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1