@MOLECULE DB03987 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 5.7486 -1.4475 -3.5268 O.3 1 noname -0.2754 2 C1 6.9684 -0.9949 -3.1667 C.2 1 noname 0.0111 3 C2 5.1616 -0.5424 -4.4502 C.3 1 noname 0.0423 4 C3 7.1010 -0.1525 -2.0691 C.2 1 noname -0.0015 5 C4 8.0918 -1.3713 -3.8936 C.2 1 noname -0.0338 6 C5 8.3570 0.3135 -1.6983 C.2 1 noname 0.0111 7 C6 9.3478 -0.9054 -3.5229 C.2 1 noname -0.0294 8 O2 8.4858 1.1316 -0.6322 O.3 1 noname -0.2754 9 C7 9.4804 -0.0630 -2.4252 C.2 1 noname -0.0338 10 C8 10.5278 -1.3008 -4.2864 C.3 1 noname 0.0281 11 C9 8.3716 2.4822 -1.0556 C.3 1 noname 0.0423 12 N1 11.6744 -0.7056 -3.7213 N.3 1 noname -0.1237 13 C10 12.7574 -1.0685 -4.4221 C.2 1 noname 0.0114 14 C11 11.5409 0.6976 -3.7556 C.3 1 noname -0.0080 15 C12 13.4856 -2.2324 -4.0738 C.2 1 noname 0.0049 16 C13 13.1970 -0.2931 -5.5287 C.2 1 noname -0.0213 17 N2 14.5880 -2.5955 -4.7933 N.2 1 noname -0.2131 18 C14 14.3425 -0.7000 -6.2690 C.2 1 noname -0.0149 19 C15 15.0451 -1.8949 -5.8716 C.2 1 noname 0.0180 20 C16 14.8479 -0.0341 -7.4069 C.2 1 noname 0.0543 21 N3 16.1375 -2.3556 -6.5529 N.2 1 noname -0.2435 22 N4 15.9439 -0.5444 -8.0411 N.2 1 noname -0.2448 23 N5 14.2603 1.0825 -7.8578 N.3 1 noname -0.1102 24 C17 16.5958 -1.6789 -7.6455 C.2 1 noname 0.0907 25 N6 17.6670 -2.1191 -8.3196 N.3 1 noname -0.0776 26 H1 4.6477 0.2498 -3.9058 H 1 noname 0.0535 27 H2 5.9399 -0.1068 -5.0769 H 1 noname 0.0535 28 H3 4.4465 -1.0754 -5.0769 H 1 noname 0.0535 29 H4 6.2201 0.1427 -1.4991 H 1 noname 0.0677 30 H5 7.9879 -2.0319 -4.7544 H 1 noname 0.0653 31 H6 10.4653 0.3024 -2.1344 H 1 noname 0.0653 32 H7 10.6511 -2.3765 -4.1611 H 1 noname 0.0485 33 H8 10.4264 -0.8764 -5.2852 H 1 noname 0.0485 34 H9 8.3166 3.1331 -0.1830 H 1 noname 0.0535 35 H10 9.2421 2.7501 -1.6544 H 1 noname 0.0535 36 H11 7.4685 2.6002 -1.6544 H 1 noname 0.0535 37 H12 11.5041 1.0841 -2.7371 H 1 noname 0.0398 38 H13 12.3936 1.1311 -4.2781 H 1 noname 0.0398 39 H14 10.6217 0.9625 -4.2781 H 1 noname 0.0398 40 H15 13.1915 -2.8620 -3.2341 H 1 noname 0.0857 41 H16 12.6570 0.6113 -5.8090 H 1 noname 0.0648 42 H17 14.8129 1.9107 -8.0277 H 1 noname 0.1258 43 H18 13.2648 1.0960 -8.0277 H 1 noname 0.1258 44 H19 17.7382 -3.0941 -8.5736 H 1 noname 0.1273 45 H20 18.4032 -1.4760 -8.5736 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 5 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 10 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 15 17 2 18 16 18 1 19 17 19 1 20 18 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 4 29 1 32 5 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1