@MOLECULE DB03706 60 60 1 SMALL USER_CHARGES @ATOM 1 S1 0.5373 -4.7117 2.4810 S.3 1 noname -0.1509 2 C1 0.7150 -3.6018 1.0751 C.3 1 noname 0.0519 3 C2 2.0192 -5.7210 2.6397 C.3 1 noname 0.0241 4 C3 1.9286 -2.6955 1.2910 C.3 1 noname 0.0675 5 C4 -0.5446 -2.7439 0.9401 C.3 1 noname 0.0573 6 C5 1.8681 -6.6644 3.8348 C.3 1 noname 0.1251 7 O1 2.0688 -1.8200 0.1818 O.3 1 noname -0.2711 8 O2 -1.6710 -3.5850 0.7398 O.3 1 noname -0.3950 9 N1 3.0001 -7.4354 3.9560 N.2 1 noname -0.2228 10 C6 0.7338 -7.5115 3.6330 C.2 1 noname 0.0337 11 C7 3.1397 -1.0203 0.3723 C.2 1 noname 0.0327 12 C8 3.6955 -7.3835 5.0234 C.2 1 noname 0.0210 13 O3 0.4111 -8.4106 4.5439 O.3 1 noname -0.2581 14 N2 0.0341 -7.3982 2.5732 N.2 1 noname -0.2149 15 C9 4.3928 -1.4175 -0.0794 C.2 1 noname -0.0025 16 C10 2.9892 0.2002 1.0202 C.2 1 noname -0.0025 17 O4 3.3287 -6.5895 6.0121 O.3 1 noname -0.2650 18 C11 4.8728 -8.1853 5.1495 C.3 1 noname 0.0135 19 C12 -1.0566 -8.2127 2.3791 C.3 1 noname 0.1273 20 C13 5.4954 -0.5942 0.1168 C.2 1 noname 0.0368 21 C14 4.0918 1.0236 1.2163 C.2 1 noname 0.0368 22 C15 4.5047 -9.5392 5.7598 C.3 1 noname -0.0208 23 C16 -1.6846 -7.8890 1.1014 C.2 1 noname 0.1461 24 C17 5.3449 0.6264 0.7646 C.2 1 noname 0.0213 25 C18 5.7644 -10.3972 5.8947 C.3 1 noname 0.0917 26 O5 -2.8730 -7.5030 1.0691 O.2 1 noname -0.2479 27 O6 -0.9816 -8.0066 -0.0451 O.3 1 noname -0.2127 28 N3 6.3800 1.3994 0.9488 N.2 1 noname -0.0187 29 N4 5.4127 -11.6909 6.4779 N.3 1 noname -0.3194 30 C19 6.7251 -9.7185 6.7596 C.2 1 noname 0.1437 31 O7 7.2629 1.3816 0.1888 O.2 1 noname -0.1450 32 O8 6.4249 2.1680 1.9525 O.3 1 noname -0.1450 33 O9 7.8541 -9.4116 6.3196 O.2 1 noname -0.2496 34 O10 6.3941 -9.4224 8.0344 O.3 1 noname -0.2140 35 H1 0.8637 -4.0368 0.0867 H 1 noname 0.0464 36 H2 2.0950 -6.3922 1.7842 H 1 noname 0.0407 37 H3 2.8631 -5.0871 2.9115 H 1 noname 0.0407 38 H4 1.7213 -2.0514 2.1455 H 1 noname 0.0584 39 H5 2.8220 -3.3200 1.2832 H 1 noname 0.0584 40 H6 -0.7187 -2.2472 1.8947 H 1 noname 0.0575 41 H7 -0.4557 -2.1547 0.0274 H 1 noname 0.0575 42 H8 1.7563 -6.1574 4.7932 H 1 noname 0.0650 43 H9 -2.0272 -3.8510 1.5906 H 1 noname 0.2100 44 H10 0.5439 -8.0407 5.4198 H 1 noname 0.2196 45 H11 4.5109 -2.3746 -0.5874 H 1 noname 0.0650 46 H12 2.0065 0.5117 1.3744 H 1 noname 0.0650 47 H13 3.0505 -7.1201 6.7622 H 1 noname 0.2195 48 H14 5.2192 -8.3595 4.1308 H 1 noname 0.0354 49 H15 5.5109 -7.6595 5.8597 H 1 noname 0.0354 50 H16 -0.6602 -9.2256 2.3085 H 1 noname 0.0624 51 H17 -1.7609 -7.9570 3.1708 H 1 noname 0.0624 52 H18 6.4781 -0.9056 -0.2375 H 1 noname 0.0648 53 H19 3.9737 1.9807 1.7244 H 1 noname 0.0648 54 H20 4.1484 -9.3422 6.7709 H 1 noname 0.0292 55 H21 3.8568 -10.0422 5.0420 H 1 noname 0.0292 56 H22 6.2417 -10.5754 4.9311 H 1 noname 0.0571 57 H23 -0.8562 -8.9362 -0.2497 H 1 noname 0.2213 58 H24 4.4471 -11.9083 6.6793 H 1 noname 0.1191 59 H25 6.1352 -12.3672 6.6793 H 1 noname 0.1191 60 H26 6.2657 -10.2353 8.5288 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 9 12 2 12 10 13 1 13 10 14 2 14 11 15 2 15 11 16 1 16 12 17 1 17 12 18 1 18 14 19 1 19 15 20 1 20 16 21 2 21 18 22 1 22 19 23 1 23 20 24 2 24 21 24 1 25 22 25 1 26 23 26 2 27 23 27 1 28 24 28 1 29 25 29 1 30 25 30 1 31 28 31 2 32 28 32 1 33 30 33 2 34 30 34 1 35 2 35 1 36 3 36 1 37 3 37 1 38 4 38 1 39 4 39 1 40 5 40 1 41 5 41 1 42 6 42 1 43 8 43 1 44 13 44 1 45 15 45 1 46 16 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 19 50 1 51 19 51 1 52 20 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 25 56 1 57 27 57 1 58 29 58 1 59 29 59 1 60 34 60 1 @SUBSTRUCTURE 1 noname 1