@MOLECULE 119697 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.2457 -0.1618 0.0015 O.3 1 noname -0.3531 2 C1 1.6753 1.1258 -0.1205 C.2 1 noname 0.1320 3 C2 -0.0903 -0.1267 0.1332 C.2 1 noname 0.0345 4 N1 0.6472 1.9929 -0.0711 N.2 1 noname -0.2002 5 N2 2.9580 1.4831 -0.2707 N.3 1 noname -0.0643 6 C3 -0.4385 1.2300 0.0752 C.2 1 noname 0.0482 7 C4 -1.0119 -1.1986 0.2856 C.2 1 noname 0.0070 8 C5 -1.7788 1.6232 0.1445 C.2 1 noname 0.0258 9 C6 -2.3700 -0.7890 0.3447 C.2 1 noname -0.0108 10 C7 -2.7761 0.5925 0.2637 C.2 1 noname -0.0081 11 C8 -4.1800 0.9395 0.2896 C.2 1 noname 0.0349 12 N3 -5.1360 -0.0410 0.4023 N.2 1 noname -0.2658 13 C9 -4.6656 2.2818 0.1956 C.2 1 noname 0.0336 14 N4 -6.4322 0.2201 0.4321 N.3 1 noname -0.0648 15 C10 -6.0455 2.5776 0.2350 C.2 1 noname 0.0227 16 C11 -7.4772 -0.6134 0.5450 C.2 1 noname -0.0699 17 C12 -6.9091 1.4699 0.3760 C.2 1 noname 0.0165 18 C13 -7.4155 -2.0189 0.6030 C.2 1 noname -0.0106 19 C14 -8.6333 0.1772 0.5950 C.2 1 noname 0.0299 20 N5 -8.2485 1.4546 0.4938 N.2 1 noname -0.2166 21 C15 -6.3351 -2.6955 -0.0876 C.2 1 noname -0.0057 22 C16 -8.4245 -2.7453 1.3462 C.2 1 noname -0.0057 23 C17 -10.0048 -0.3043 0.7324 C.3 1 noname 0.0431 24 C18 -6.2877 -4.1114 -0.0133 C.2 1 noname 0.0047 25 C19 -8.3321 -4.1584 1.3813 C.2 1 noname 0.0047 26 N6 -7.2805 -4.7542 0.7084 N.2 1 noname -0.2510 27 H1 3.6761 0.7751 -0.3272 H 1 noname 0.1278 28 H2 3.2067 2.4603 -0.3272 H 1 noname 0.1278 29 H3 -0.7044 -2.2423 0.3512 H 1 noname 0.0651 30 H4 -2.0338 2.6823 0.1075 H 1 noname 0.0653 31 H5 -3.1288 -1.5635 0.4564 H 1 noname 0.0630 32 H6 -3.9608 3.1066 0.0906 H 1 noname 0.0647 33 H7 -6.4209 3.5982 0.1610 H 1 noname 0.0660 34 H8 -5.5757 -2.1520 -0.6498 H 1 noname 0.0645 35 H9 -9.2365 -2.2391 1.8682 H 1 noname 0.0645 36 H10 -10.2549 -0.3921 1.7897 H 1 noname 0.0296 37 H11 -10.6865 0.3996 0.2550 H 1 noname 0.0296 38 H12 -10.0969 -1.2799 0.2550 H 1 noname 0.0296 39 H13 -5.5051 -4.6932 -0.5005 H 1 noname 0.0839 40 H14 -9.0554 -4.7747 1.9153 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 17 1 20 16 18 1 21 16 19 2 22 17 20 2 23 18 21 2 24 18 22 1 25 19 23 1 26 19 20 1 27 21 24 1 28 22 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 9 31 1 36 13 32 1 37 15 33 1 38 21 34 1 39 22 35 1 40 23 36 1 41 23 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1