@MOLECULE 50362947 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7676 1.8212 1.1674 O.2 1 noname -0.2499 2 C1 -0.5517 2.3080 2.2983 C.2 1 noname 0.1387 3 N1 0.1944 1.7270 3.2697 N.3 1 noname -0.0778 4 N2 -1.0243 3.4892 2.7377 N.3 1 noname -0.0857 5 C2 0.2240 2.5715 4.3156 C.2 1 noname 0.0950 6 C3 0.6894 0.3856 3.2277 C.3 1 noname 0.0166 7 C4 -0.5538 3.6759 3.9777 C.2 1 noname 0.0853 8 N3 0.7486 2.5286 5.5725 N.2 1 noname -0.1997 9 C5 -0.3083 -0.6186 3.8750 C.3 1 noname -0.0276 10 N4 -0.7428 4.6978 4.8602 N.2 1 noname -0.2042 11 C6 0.5900 3.5334 6.5066 C.2 1 noname 0.0501 12 C7 0.0509 -2.1196 3.6154 C.3 1 noname -0.0492 13 C8 -0.6839 -0.2182 5.3398 C.3 1 noname -0.0492 14 C9 -0.1973 4.6700 6.1043 C.2 1 noname 0.0382 15 C10 1.2144 3.4197 7.7938 C.2 1 noname -0.0129 16 C11 -0.1659 -3.1052 4.8002 C.3 1 noname -0.0530 17 C12 0.1208 -0.9694 6.4170 C.3 1 noname -0.0530 18 C13 1.2910 2.1345 8.4458 C.2 1 noname -0.0188 19 C14 1.7619 4.5957 8.4199 C.2 1 noname -0.0188 20 C15 0.0713 -2.5182 6.2405 C.3 1 noname -0.0533 21 C16 1.8244 2.0469 9.7669 C.2 1 noname -0.0135 22 C17 2.2940 4.5157 9.7282 C.2 1 noname -0.0135 23 C18 2.2761 3.2514 10.4017 C.2 1 noname -0.0080 24 C19 2.6166 3.2638 11.7796 C.2 1 noname 0.0567 25 N5 3.2603 4.2420 12.4368 N.2 1 noname -0.1207 26 N6 2.2379 2.3654 12.7016 N.3 1 noname 0.0550 27 N7 3.2352 3.9441 13.6911 N.2 1 noname -0.0873 28 N8 2.6203 2.8188 13.8493 N.2 1 noname -0.1850 29 H1 -1.6245 4.1220 2.2284 H 1 noname 0.1401 30 H2 0.7584 0.1490 2.1659 H 1 noname 0.0443 31 H3 1.5898 0.4034 3.8418 H 1 noname 0.0443 32 H4 -1.2524 -0.5260 3.3383 H 1 noname 0.0316 33 H5 -0.6399 -2.4512 2.8401 H 1 noname 0.0270 34 H6 1.1249 -2.1309 3.4295 H 1 noname 0.0270 35 H7 -0.4074 0.8306 5.4474 H 1 noname 0.0270 36 H8 -1.7198 -0.5261 5.4817 H 1 noname 0.0270 37 H9 -0.3840 5.5253 6.7537 H 1 noname 0.0863 38 H10 -1.2231 -3.3679 4.7619 H 1 noname 0.0267 39 H11 0.5925 -3.8773 4.6705 H 1 noname 0.0267 40 H12 1.1606 -0.6780 6.2682 H 1 noname 0.0267 41 H13 -0.3756 -0.7537 7.3631 H 1 noname 0.0267 42 H14 0.9467 1.2317 7.9415 H 1 noname 0.0629 43 H15 1.7736 5.5535 7.8998 H 1 noname 0.0629 44 H16 -0.7969 -2.8331 6.8195 H 1 noname 0.0266 45 H17 1.0675 -2.8589 6.5229 H 1 noname 0.0266 46 H18 1.8851 1.0857 10.2773 H 1 noname 0.0630 47 H19 2.7069 5.4047 10.2048 H 1 noname 0.0630 48 H20 1.7475 1.4944 12.5561 H 1 noname 0.1791 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 2 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 26 48 1 @SUBSTRUCTURE 1 noname 1