@MOLECULE DB01132 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 5.4886 1.5847 -1.1478 S.3 1 noname -0.0111 2 C1 5.0756 -0.1463 -0.6883 C.2 1 noname 0.0849 3 C2 4.9105 2.4980 0.3282 C.3 1 noname 0.0916 4 O1 5.5387 -1.2332 -1.0965 O.2 1 noname -0.2742 5 N1 4.0345 0.1406 0.3056 N.3 1 noname 0.0878 6 C3 4.5346 1.2501 1.1464 C.2 1 noname 0.0909 7 C4 3.7121 3.4782 0.1592 C.3 1 noname -0.0070 8 O2 4.6407 1.1813 2.3900 O.2 1 noname -0.2838 9 C5 3.2203 4.2212 1.3521 C.2 1 noname -0.0651 10 C6 2.0680 5.0531 1.1407 C.2 1 noname -0.0470 11 C7 3.8625 4.0876 2.6332 C.2 1 noname -0.0470 12 C8 1.5564 5.8018 2.2372 C.2 1 noname -0.0292 13 C9 3.3713 4.8268 3.7189 C.2 1 noname -0.0292 14 C10 2.2311 5.6726 3.5062 C.2 1 noname 0.0000 15 O3 1.8266 6.4065 4.6017 O.3 1 noname -0.2748 16 C11 0.8629 5.5984 5.2789 C.3 1 noname 0.0589 17 C12 0.2180 6.0845 6.5672 C.3 1 noname 0.0514 18 C13 -0.7964 5.1656 7.1495 C.2 1 noname -0.0087 19 N2 -1.3771 5.6707 8.2943 N.2 1 noname -0.2606 20 C14 -1.2077 3.8719 6.6581 C.2 1 noname -0.0321 21 C15 -2.3466 5.0359 9.0396 C.2 1 noname -0.0105 22 C16 -2.2103 3.2000 7.4167 C.2 1 noname -0.0480 23 C17 -2.7844 3.7603 8.5964 C.2 1 noname -0.0317 24 C18 -3.8090 3.0313 9.3383 C.3 1 noname 0.0112 25 C19 -3.1422 2.1480 10.3947 C.3 1 noname -0.0612 26 H1 5.5300 3.2327 0.8425 H 1 noname 0.0521 27 H2 3.1469 -0.3331 0.3938 H 1 noname 0.1409 28 H3 4.0655 4.2640 -0.5085 H 1 noname 0.0332 29 H4 2.8628 2.8590 -0.1293 H 1 noname 0.0332 30 H5 1.5894 5.1152 0.1634 H 1 noname 0.0626 31 H6 4.7182 3.4288 2.7807 H 1 noname 0.0626 32 H7 0.6861 6.4457 2.1107 H 1 noname 0.0650 33 H8 3.8573 4.7470 4.6912 H 1 noname 0.0650 34 H9 0.0535 5.5232 4.5527 H 1 noname 0.0575 35 H10 1.4354 4.7116 5.5507 H 1 noname 0.0575 36 H11 1.0185 6.1294 7.3057 H 1 noname 0.0356 37 H12 -0.3331 6.9876 6.3053 H 1 noname 0.0356 38 H13 -0.7826 3.4249 5.7594 H 1 noname 0.0641 39 H14 -2.7459 5.5173 9.9323 H 1 noname 0.0842 40 H15 -2.5511 2.2202 7.0820 H 1 noname 0.0626 41 H16 -4.3941 3.7868 9.8626 H 1 noname 0.0313 42 H17 -4.2912 2.3731 8.6156 H 1 noname 0.0313 43 H18 -3.4113 2.5045 11.3890 H 1 noname 0.0234 44 H19 -3.4804 1.1188 10.2739 H 1 noname 0.0234 45 H20 -2.0598 2.1912 10.2739 H 1 noname 0.0234 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 5 6 1 8 6 8 2 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 1 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1