@MOLECULE DB06626 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -3.3872 -2.3078 0.1956 S.3 1 noname -0.0915 2 C1 -4.7247 -1.3200 0.7571 C.2 1 noname 0.0078 3 C2 -1.9435 -1.3038 0.2068 C.2 1 noname -0.0082 4 C3 -6.0255 -1.9243 0.8375 C.2 1 noname 0.0054 5 C4 -4.5419 0.0586 1.1316 C.2 1 noname -0.0256 6 C5 -1.1695 -1.2391 1.4008 C.2 1 noname 0.0162 7 C6 -1.6249 -0.5766 -0.9822 C.2 1 noname -0.0249 8 C7 -6.1925 -3.2264 0.4823 C.2 1 noname 0.0069 9 C8 -7.1471 -1.1574 1.2914 C.2 1 noname -0.0191 10 C9 -5.6457 0.8421 1.5870 C.2 1 noname -0.0431 11 C10 -0.0226 -0.4198 1.3370 C.2 1 noname 0.0199 12 C11 -0.4685 0.2427 -1.0450 C.2 1 noname -0.0204 13 O1 -7.1302 -3.9534 1.0607 O.3 1 noname -0.2604 14 N1 -5.4432 -3.7450 -0.4095 N.2 1 noname -0.2279 15 C12 -6.9227 0.2080 1.6540 C.2 1 noname -0.0477 16 N2 0.8933 -0.1545 2.2814 N.2 1 noname -0.2911 17 C13 0.2978 0.2591 0.1516 C.2 1 noname 0.0048 18 C14 -5.6119 -5.0615 -0.7687 C.3 1 noname 0.0306 19 N3 1.7938 0.6293 1.7815 N.3 1 noname -0.0111 20 C15 1.4864 0.8846 0.5019 C.2 1 noname -0.0476 21 C16 2.2463 1.6288 -0.3199 C.2 1 noname -0.0171 22 C17 3.4034 2.2188 -0.0059 C.2 1 noname -0.0045 23 C18 4.1299 2.9638 -0.8975 C.2 1 noname 0.0114 24 N4 5.3132 3.5401 -0.4566 N.2 1 noname -0.2499 25 C19 3.7189 3.1684 -2.2514 C.2 1 noname -0.0216 26 C20 6.1516 4.3146 -1.2291 C.2 1 noname -0.0028 27 C21 4.5528 3.9601 -3.0831 C.2 1 noname -0.0411 28 C22 5.7548 4.5256 -2.5755 C.2 1 noname -0.0329 29 H1 -3.5542 0.5155 1.0696 H 1 noname 0.0634 30 H2 -1.4380 -1.7826 2.3067 H 1 noname 0.0658 31 H3 -2.2741 -0.6479 -1.8549 H 1 noname 0.0634 32 H4 -8.1412 -1.5994 1.3589 H 1 noname 0.0630 33 H5 -5.5182 1.8861 1.8731 H 1 noname 0.0623 34 H6 -0.1931 0.8097 -1.9342 H 1 noname 0.0630 35 H7 -7.0441 -3.8866 2.0145 H 1 noname 0.2199 36 H8 -7.7715 0.7976 2.0004 H 1 noname 0.0622 37 H9 -5.6907 -5.6756 0.1283 H 1 noname 0.0478 38 H10 -6.5222 -5.1630 -1.3597 H 1 noname 0.0478 39 H11 -4.7567 -5.3893 -1.3597 H 1 noname 0.0478 40 H12 2.5902 0.9779 2.2957 H 1 noname 0.1754 41 H13 1.8894 1.7674 -1.3404 H 1 noname 0.0643 42 H14 3.7674 2.0879 1.0131 H 1 noname 0.0645 43 H15 2.7972 2.7338 -2.6380 H 1 noname 0.0645 44 H16 7.0650 4.7313 -0.8047 H 1 noname 0.0839 45 H17 4.2677 4.1353 -4.1204 H 1 noname 0.0623 46 H18 6.3824 5.1309 -3.2295 H 1 noname 0.0638 @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 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 2 14 9 15 2 15 10 15 1 16 11 16 2 17 11 17 1 18 12 17 1 19 14 18 1 20 16 19 1 21 17 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1