@MOLECULE DB07245 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.5878 0.7110 1.6695 O.3 1 noname -0.2769 2 C1 2.2455 0.6101 1.5667 C.2 1 noname 0.0034 3 C2 3.9612 0.6823 3.0392 C.3 1 noname 0.0423 4 C3 1.5942 -0.6487 1.4587 C.2 1 noname -0.0181 5 C4 1.4011 1.7631 1.5606 C.2 1 noname -0.0306 6 C5 0.1564 -0.7717 1.3474 C.2 1 noname -0.0315 7 C6 -0.0221 1.7454 1.4563 C.2 1 noname -0.0481 8 C7 -0.4596 -2.0847 1.2349 C.2 1 noname -0.0419 9 C8 -0.6209 0.4628 1.3513 C.2 1 noname -0.0595 10 C9 -1.8762 -2.1964 1.1144 C.2 1 noname -0.0492 11 C10 0.2867 -3.3354 1.2375 C.2 1 noname -0.0536 12 C11 -2.4319 -3.4823 1.0354 C.2 1 noname -0.0528 13 C12 -0.2711 -4.6415 1.1253 C.2 1 noname -0.0586 14 C13 -1.6783 -4.6928 1.0160 C.2 1 noname -0.0620 15 C14 -3.8260 -3.5044 0.9372 C.3 1 noname 0.0169 16 C15 -4.5613 -3.6005 2.2929 C.3 1 noname 0.0339 17 C16 -6.0296 -3.6876 2.1325 C.2 1 noname -0.0065 18 N1 -6.7790 -3.7881 3.2870 N.2 1 noname -0.2787 19 C17 -6.7079 -3.6786 0.8656 C.2 1 noname -0.0688 20 C18 -8.1578 -3.8831 3.3263 C.2 1 noname 0.0181 21 C19 -8.1136 -3.7731 0.8476 C.2 1 noname -0.0499 22 N2 -8.8280 -3.9783 4.4828 N.3 1 noname -0.1196 23 C20 -8.8228 -3.8741 2.0740 C.2 1 noname -0.0497 24 H1 4.0512 -0.3525 3.3696 H 1 noname 0.0535 25 H2 4.9181 1.1887 3.1657 H 1 noname 0.0535 26 H3 3.2008 1.1887 3.6338 H 1 noname 0.0535 27 H4 2.2148 -1.5448 1.4613 H 1 noname 0.0656 28 H5 1.8827 2.7375 1.6422 H 1 noname 0.0650 29 H6 -0.6172 2.6586 1.4569 H 1 noname 0.0623 30 H7 -1.7074 0.4248 1.2714 H 1 noname 0.0629 31 H8 -2.5204 -1.3177 1.0834 H 1 noname 0.0632 32 H9 1.3716 -3.2894 1.3331 H 1 noname 0.0629 33 H10 0.3400 -5.5441 1.1232 H 1 noname 0.0622 34 H11 -2.1778 -5.6566 0.9177 H 1 noname 0.0625 35 H12 -4.0696 -2.5371 0.4978 H 1 noname 0.0320 36 H13 -4.0317 -4.4212 0.3848 H 1 noname 0.0320 37 H14 -4.2645 -4.5449 2.7492 H 1 noname 0.0335 38 H15 -4.3837 -2.6619 2.8180 H 1 noname 0.0335 39 H16 -6.1608 -3.6007 -0.0739 H 1 noname 0.0641 40 H17 -8.6460 -3.7681 -0.1035 H 1 noname 0.0624 41 H18 -8.3238 -4.0142 5.3572 H 1 noname 0.1257 42 H19 -9.8374 -4.0142 4.4801 H 1 noname 0.1257 43 H20 -9.9101 -3.9469 2.0535 H 1 noname 0.0655 @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 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 3 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 19 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1