@MOLECULE 72941998 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.4800 -1.1029 2.5645 O.3 1 noname -0.3892 2 O2 1.4645 0.4630 0.5431 O.3 1 noname -0.2698 3 O3 10.2622 0.4095 2.8609 O.3 1 noname -0.2750 4 N1 5.2676 -1.7292 2.4365 N.3 1 noname -0.2980 5 N2 8.1540 -1.3279 2.7302 N.3 1 noname -0.1221 6 C1 6.1340 -2.9353 2.3456 C.3 1 noname 0.0116 7 C2 5.8420 -0.3972 2.8315 C.3 1 noname 0.0116 8 C3 7.5425 -2.6840 2.9918 C.3 1 noname 0.0160 9 C4 7.2736 -0.2129 2.2851 C.3 1 noname 0.0160 10 C5 4.4182 -1.6330 1.2554 C.3 1 noname 0.0267 11 C6 3.2837 -0.6257 1.4916 C.3 1 noname 0.0906 12 C7 9.1779 -1.4571 1.8754 C.2 1 noname -0.0066 13 C8 2.5226 -0.4416 0.2119 C.3 1 noname 0.0806 14 C9 10.2512 -0.5762 1.9385 C.2 1 noname -0.0131 15 C10 9.1666 -2.4719 0.9257 C.2 1 noname -0.0589 16 C11 11.3133 -0.7101 1.0518 C.2 1 noname -0.0349 17 C12 10.2287 -2.6059 0.0390 C.2 1 noname -0.0753 18 C13 11.3020 -1.7249 0.1021 C.2 1 noname -0.0825 19 C14 0.7775 0.7258 -0.5869 C.2 1 noname 0.0118 20 C15 1.1572 1.7672 -1.4916 C.2 1 noname -0.0189 21 C16 0.3785 1.9633 -2.6956 C.2 1 noname -0.0346 22 C17 -0.3697 -0.0708 -0.8542 C.2 1 noname -0.0260 23 C18 10.8842 -0.0600 4.0480 C.3 1 noname 0.0424 24 C19 2.2924 2.6108 -1.2417 C.2 1 noname -0.0367 25 C20 -0.7478 1.1301 -2.9470 C.2 1 noname -0.0590 26 C21 -1.1231 0.1218 -2.0340 C.2 1 noname -0.0472 27 C22 0.7161 2.9774 -3.6346 C.2 1 noname -0.0456 28 C23 2.6260 3.6174 -2.1854 C.2 1 noname -0.0544 29 C24 1.8508 3.7997 -3.3632 C.2 1 noname -0.0564 30 H1 5.6474 -3.7710 2.8485 H 1 noname 0.0444 31 H2 6.2683 -3.1525 1.2860 H 1 noname 0.0444 32 H3 5.2030 0.4006 2.4529 H 1 noname 0.0444 33 H4 5.9466 -0.4015 3.9164 H 1 noname 0.0444 34 H5 7.2459 -0.1844 1.1958 H 1 noname 0.0448 35 H6 7.7108 0.7420 2.5769 H 1 noname 0.0448 36 H7 7.4848 -2.8554 4.0667 H 1 noname 0.0448 37 H8 8.2154 -3.4521 2.6105 H 1 noname 0.0448 38 H9 3.9942 -2.6120 1.0321 H 1 noname 0.0458 39 H10 5.0300 -1.2931 0.4198 H 1 noname 0.0458 40 H11 3.6394 0.3834 1.7231 H 1 noname 0.0638 41 H12 2.0998 -1.3966 -0.1000 H 1 noname 0.0599 42 H13 3.1438 -0.0562 -0.5966 H 1 noname 0.0599 43 H14 8.3789 -3.1183 0.8794 H 1 noname 0.0640 44 H15 2.1085 -1.9789 2.3299 H 1 noname 0.2106 45 H16 12.1010 -0.0637 1.0981 H 1 noname 0.0650 46 H17 10.2204 -3.3506 -0.6579 H 1 noname 0.0623 47 H18 12.0814 -1.8232 -0.5486 H 1 noname 0.0623 48 H19 -0.6519 -0.7889 -0.1870 H 1 noname 0.0650 49 H20 10.8931 0.7358 4.7927 H 1 noname 0.0535 50 H21 10.3292 -0.9142 4.4356 H 1 noname 0.0535 51 H22 11.9079 -0.3620 3.8267 H 1 noname 0.0535 52 H23 2.8514 2.4882 -0.3974 H 1 noname 0.0630 53 H24 -1.2916 1.2638 -3.7995 H 1 noname 0.0629 54 H25 -1.9349 -0.4656 -2.2249 H 1 noname 0.0623 55 H26 0.1616 3.1134 -4.4798 H 1 noname 0.0629 56 H27 3.4328 4.2181 -2.0162 H 1 noname 0.0622 57 H28 2.1099 4.5307 -4.0257 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 44 1 3 2 13 1 4 2 19 1 5 3 14 1 6 3 23 1 7 4 6 1 8 4 7 1 9 4 10 1 10 5 8 1 11 5 9 1 12 5 12 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 9 1 17 7 32 1 18 7 33 1 19 8 36 1 20 8 37 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 13 1 27 11 40 1 28 12 14 1 29 12 15 2 30 13 41 1 31 13 42 1 32 14 16 2 33 15 17 1 34 15 43 1 35 16 18 1 36 16 45 1 37 17 18 2 38 17 46 1 39 18 47 1 40 19 20 1 41 19 22 2 42 20 21 1 43 20 24 2 44 21 25 1 45 21 27 2 46 22 26 1 47 22 48 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 28 1 52 24 52 1 53 25 26 2 54 25 53 1 55 26 54 1 56 27 29 1 57 27 55 1 58 28 29 2 59 28 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1