@MOLECULE DB03060 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.8782 2.9116 -0.6611 O.3 1 noname -0.2771 2 C1 5.2395 2.0941 -1.5302 C.2 1 noname -0.0064 3 C2 6.9096 3.6120 -1.3409 C.3 1 noname 0.0423 4 C3 4.0947 2.5082 -2.2960 C.2 1 noname -0.0059 5 C4 5.7424 0.7651 -1.5720 C.2 1 noname -0.0189 6 C5 3.6225 1.6396 -3.3244 C.2 1 noname -0.0140 7 C6 3.3087 3.5897 -1.8399 C.2 1 noname -0.0290 8 C7 5.1419 -0.1465 -2.4737 C.2 1 noname -0.0245 9 C8 4.0888 0.3048 -3.3157 C.2 1 noname -0.0105 10 C9 1.9635 3.7582 -1.8344 C.2 1 noname -0.0317 11 O2 3.3953 -0.5776 -4.0570 O.3 1 noname -0.2791 12 C10 0.9921 2.8562 -2.3043 C.2 1 noname -0.0073 13 C11 3.9355 -0.6209 -5.3695 C.3 1 noname 0.0423 14 C12 0.8969 1.4570 -1.9745 C.2 1 noname -0.0069 15 C13 0.2260 3.3517 -3.3729 C.2 1 noname 0.0172 16 C14 0.3322 0.5456 -2.9314 C.2 1 noname -0.0159 17 C15 1.5068 0.9880 -0.7012 C.3 1 noname 0.0106 18 N1 -0.4547 2.4766 -4.1583 N.2 1 noname -0.2190 19 C16 -0.3980 1.1191 -4.0187 C.2 1 noname 0.0426 20 C17 0.4490 -0.8752 -2.9647 C.2 1 noname 0.0535 21 N2 -1.0491 0.3467 -4.9422 N.2 1 noname -0.2383 22 N3 -0.1776 -1.5950 -3.9338 N.2 1 noname -0.2448 23 N4 1.1807 -1.5051 -2.0354 N.3 1 noname -0.1101 24 C18 -0.9478 -1.0186 -4.9071 C.2 1 noname 0.0911 25 N5 -1.5900 -1.7749 -5.8078 N.3 1 noname -0.0776 26 H1 7.5805 4.0676 -0.6126 H 1 noname 0.0535 27 H2 7.4700 2.9168 -1.9660 H 1 noname 0.0535 28 H3 6.4700 4.3893 -1.9660 H 1 noname 0.0535 29 H4 6.5662 0.4535 -0.9300 H 1 noname 0.0651 30 H5 2.9286 1.9843 -4.0911 H 1 noname 0.0657 31 H6 3.8334 4.4465 -1.4171 H 1 noname 0.0630 32 H7 5.4851 -1.1801 -2.5190 H 1 noname 0.0651 33 H8 1.6321 4.7072 -1.4129 H 1 noname 0.0629 34 H9 4.0618 -1.6592 -5.6763 H 1 noname 0.0535 35 H10 3.2567 -0.1185 -6.0586 H 1 noname 0.0535 36 H11 4.9027 -0.1185 -5.3811 H 1 noname 0.0535 37 H12 0.1597 4.4172 -3.5930 H 1 noname 0.0846 38 H13 1.5158 -0.1018 -0.6824 H 1 noname 0.0280 39 H14 2.5284 1.3611 -0.6286 H 1 noname 0.0280 40 H15 0.9231 1.3611 0.1404 H 1 noname 0.0280 41 H16 0.8857 -2.4054 -1.6852 H 1 noname 0.1258 42 H17 2.0271 -1.0797 -1.6852 H 1 noname 0.1258 43 H18 -2.4988 -1.4937 -6.1472 H 1 noname 0.1273 44 H19 -1.1653 -2.6260 -6.1472 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 2 10 8 9 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 1 20 16 20 2 21 18 19 1 22 19 21 2 23 20 22 1 24 20 23 1 25 21 24 1 26 22 24 2 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 23 41 1 44 23 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1