@MOLECULE DB07018 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5614 0.7332 -2.3358 O.2 1 noname -0.2872 2 C1 -0.6364 0.7063 -1.4955 C.2 1 noname 0.0394 3 N1 0.4366 -0.1641 -1.6569 N.3 1 noname 0.0136 4 C2 -0.6679 1.5718 -0.3537 C.2 1 noname -0.0302 5 C3 1.4997 -0.2492 -0.7645 C.2 1 noname -0.0767 6 N2 -1.6850 2.4234 -0.1647 N.3 1 noname -0.1205 7 C4 0.4214 1.5026 0.5851 C.2 1 noname -0.0028 8 C5 1.5175 0.5959 0.3964 C.2 1 noname -0.0264 9 C6 2.5894 -1.1905 -1.0060 C.3 1 noname -0.0290 10 C7 -2.6940 1.7905 0.5898 C.3 1 noname 0.0265 11 C8 -2.2082 2.8153 -1.4140 C.3 1 noname -0.0082 12 C9 0.4106 2.3749 1.7558 C.3 1 noname -0.0005 13 C10 2.6168 0.5344 1.3552 C.3 1 noname -0.0291 14 C11 -3.8554 2.7629 0.8056 C.3 1 noname 0.0594 15 C12 1.0825 3.6304 1.4334 C.2 1 noname -0.0549 16 C13 2.2930 -0.4981 2.4369 C.3 1 noname -0.0612 17 O2 -4.8716 2.1254 1.5654 O.3 1 noname -0.3832 18 C14 1.1970 4.6249 2.3978 C.2 1 noname -0.0610 19 C15 1.6076 3.8312 0.1622 C.2 1 noname -0.0646 20 C16 -5.9494 3.0279 1.7657 C.3 1 noname 0.0356 21 C17 1.8367 5.8202 2.0909 C.2 1 noname -0.0577 22 C18 2.2472 5.0265 -0.1447 C.2 1 noname -0.0622 23 C19 2.3617 6.0210 0.8196 C.2 1 noname -0.0665 24 C20 1.9570 6.8648 3.1037 C.3 1 noname -0.0021 25 H1 0.4441 -0.7676 -2.4668 H 1 noname 0.1371 26 H2 2.9892 -1.5358 -0.0526 H 1 noname 0.0290 27 H3 2.2144 -2.0427 -1.5728 H 1 noname 0.0290 28 H4 3.3780 -0.6957 -1.5728 H 1 noname 0.0290 29 H5 -3.0491 0.9702 -0.0341 H 1 noname 0.0458 30 H6 -2.2413 1.5815 1.5591 H 1 noname 0.0458 31 H7 -2.4533 1.9291 -1.9994 H 1 noname 0.0398 32 H8 -3.1088 3.4098 -1.2605 H 1 noname 0.0398 33 H9 -1.4670 3.4098 -1.9480 H 1 noname 0.0398 34 H10 -0.6325 2.6188 1.9569 H 1 noname 0.0366 35 H11 1.0125 1.8832 2.5201 H 1 noname 0.0366 36 H12 3.4798 0.1687 0.7988 H 1 noname 0.0313 37 H13 2.6520 1.5130 1.8341 H 1 noname 0.0313 38 H14 -3.4979 3.5830 1.4283 H 1 noname 0.0579 39 H15 -4.3057 2.9717 -0.1649 H 1 noname 0.0579 40 H16 2.4336 -0.0500 3.4206 H 1 noname 0.0234 41 H17 1.2582 -0.8236 2.3304 H 1 noname 0.0234 42 H18 2.9567 -1.3562 2.3304 H 1 noname 0.0234 43 H19 0.7853 4.4674 3.3947 H 1 noname 0.0628 44 H20 1.5177 3.0513 -0.5940 H 1 noname 0.0625 45 H21 -6.1141 3.1658 2.8343 H 1 noname 0.0529 46 H22 -5.7094 3.9877 1.3082 H 1 noname 0.0529 47 H23 -6.8521 2.6230 1.3082 H 1 noname 0.0529 48 H24 2.6589 5.1840 -1.1416 H 1 noname 0.0622 49 H25 2.8633 6.9584 0.5789 H 1 noname 0.0625 50 H26 1.9053 6.4165 4.0959 H 1 noname 0.0279 51 H27 2.9118 7.3771 2.9857 H 1 noname 0.0279 52 H28 1.1436 7.5807 2.9857 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 8 13 1 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 17 20 1 21 18 21 1 22 19 22 2 23 21 23 2 24 21 24 1 25 22 23 1 26 3 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 16 40 1 42 16 41 1 43 16 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 20 47 1 49 22 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 @SUBSTRUCTURE 1 noname 1