@MOLECULE 174753 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 4.9657 1.9577 -3.1344 O.2 1 noname -0.2627 2 C1 4.0009 2.4807 -2.5544 C.2 1 noname 0.1573 3 N1 3.8792 1.9933 -1.2787 N.3 1 noname -0.0774 4 C2 3.2856 3.4629 -3.4112 C.3 1 noname 0.1380 5 C3 3.0072 2.2771 -0.2879 C.2 1 noname 0.1069 6 O2 2.0811 4.1189 -3.0404 O.3 1 noname -0.1991 7 C4 4.2822 4.4919 -3.9486 C.3 1 noname -0.0294 8 N2 3.0162 1.6910 0.9533 N.2 1 noname -0.1953 9 N3 2.0713 3.2096 -0.5377 N.2 1 noname -0.2022 10 C5 0.8888 3.5622 -3.3421 C.2 1 noname 0.1417 11 C6 2.0916 2.0418 1.9022 C.2 1 noname 0.0613 12 C7 1.1226 3.6297 0.3117 C.2 1 noname 0.0672 13 O3 0.7793 2.3190 -3.4119 O.2 1 noname -0.2545 14 C8 -0.2727 4.4123 -3.5870 C.3 1 noname 0.0221 15 N4 2.0775 1.4794 3.1450 N.2 1 noname -0.2024 16 C9 1.0890 3.0295 1.5973 C.2 1 noname 0.0151 17 N5 0.3295 4.6409 -0.1672 N.3 1 noname -0.0845 18 C10 1.1558 1.7917 4.1203 C.2 1 noname 0.0303 19 C11 0.1270 3.3798 2.5604 C.2 1 noname -0.0080 20 C12 -1.0069 4.3392 -0.6853 C.3 1 noname 0.0365 21 C13 0.9768 5.9451 -0.2689 C.3 1 noname 0.0284 22 C14 1.2545 1.1179 5.3925 C.2 1 noname -0.0300 23 C15 0.1502 2.7583 3.8252 C.2 1 noname -0.0086 24 C16 -1.3281 5.1848 -1.9563 C.3 1 noname 0.0625 25 C17 -2.1711 4.6572 0.2703 C.3 1 noname -0.0469 26 C18 0.5857 6.6479 -1.6089 C.3 1 noname 0.0599 27 C19 1.7594 -0.2353 5.4173 C.2 1 noname -0.0340 28 C20 0.8766 1.7470 6.6406 C.2 1 noname -0.0340 29 O4 -0.1427 5.7892 -2.5217 O.3 1 noname -0.3783 30 C21 1.8756 -0.9584 6.6490 C.2 1 noname -0.0532 31 C22 0.9831 1.0484 7.8860 C.2 1 noname -0.0532 32 C23 1.4795 -0.2968 7.8609 C.2 1 noname -0.0516 33 H1 4.5600 1.2935 -1.0201 H 1 noname 0.1403 34 H2 2.7863 2.7715 -4.0900 H 1 noname 0.0705 35 H3 4.7700 4.9955 -3.1141 H 1 noname 0.0262 36 H4 5.0326 3.9874 -4.5573 H 1 noname 0.0262 37 H5 3.7540 5.2258 -4.5573 H 1 noname 0.0262 38 H6 -0.7008 4.7256 -2.6348 H 1 noname 0.0336 39 H7 0.0334 5.2911 -4.1545 H 1 noname 0.0336 40 H8 -1.0178 3.8547 -4.1545 H 1 noname 0.0336 41 H9 -0.6312 4.1277 2.3282 H 1 noname 0.0632 42 H10 -0.8975 3.2649 -0.8340 H 1 noname 0.0492 43 H11 0.5644 6.5360 0.5490 H 1 noname 0.0459 44 H12 2.0457 5.7343 -0.3039 H 1 noname 0.0459 45 H13 -0.6024 3.0227 4.5681 H 1 noname 0.0645 46 H14 -1.6855 4.5004 -2.7257 H 1 noname 0.0582 47 H15 -1.9476 6.0257 -1.6445 H 1 noname 0.0582 48 H16 -1.8304 4.5641 1.3015 H 1 noname 0.0247 49 H17 -2.5190 5.6748 0.0930 H 1 noname 0.0247 50 H18 -2.9881 3.9578 0.0930 H 1 noname 0.0247 51 H19 -0.1177 7.4438 -1.3643 H 1 noname 0.0580 52 H20 1.5114 6.8813 -2.1349 H 1 noname 0.0580 53 H21 2.0587 -0.7205 4.4883 H 1 noname 0.0629 54 H22 0.5030 2.7710 6.6427 H 1 noname 0.0629 55 H23 2.2538 -1.9805 6.6635 H 1 noname 0.0622 56 H24 0.6956 1.5253 8.8231 H 1 noname 0.0622 57 H25 1.5592 -0.8395 8.8028 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 8 11 1 11 9 12 2 12 10 13 2 13 10 14 1 14 11 15 2 15 11 16 1 16 12 17 1 17 12 16 1 18 15 18 1 19 16 19 2 20 20 17 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 24 29 1 31 26 29 1 32 27 30 1 33 28 31 2 34 30 32 2 35 31 32 1 36 3 33 1 37 4 34 1 38 7 35 1 39 7 36 1 40 7 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 31 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1