@MOLECULE DB06921 57 58 1 SMALL USER_CHARGES @ATOM 1 S1 0.9905 0.9814 -2.3498 S 1 noname -0.1154 2 O1 2.4961 0.6037 -2.7798 O.2 1 noname -0.1978 3 O2 -0.0319 -0.1797 -2.8111 O.2 1 noname -0.1978 4 N1 0.8603 1.1405 -0.6044 N.3 1 noname 0.0088 5 C1 0.6235 2.5521 -3.0587 C.2 1 noname 0.0191 6 C2 1.5330 0.1253 0.2335 C.3 1 noname 0.1087 7 C3 0.8065 3.7878 -2.3401 C.2 1 noname 0.0119 8 C4 0.2850 2.5398 -4.4462 C.2 1 noname 0.0119 9 P1 0.9658 0.3170 1.8849 P 1 noname 0.0302 10 C5 3.0529 0.3763 0.2982 C.3 1 noname -0.0193 11 C6 0.7171 5.0331 -3.0566 C.2 1 noname -0.0363 12 C7 0.2009 3.7765 -5.1596 C.2 1 noname -0.0363 13 O3 1.5113 -0.7486 2.7616 O.2 1 noname -0.2576 14 O4 -0.6291 0.1060 1.9440 O.3 1 noname -0.2178 15 C8 1.3529 1.9032 2.5253 C.3 1 noname 0.0479 16 C9 3.9666 -0.4986 -0.5511 C.3 1 noname -0.0605 17 C10 3.3394 1.8500 0.0034 C.3 1 noname -0.0605 18 C11 0.4531 4.9974 -4.4620 C.2 1 noname -0.0307 19 C12 0.9290 2.2232 3.9683 C.3 1 noname 0.0807 20 C13 1.4077 3.5670 4.3470 C.2 1 noname -0.0463 21 C14 -0.5201 2.0388 4.1513 C.2 1 noname 0.1391 22 C15 2.3585 3.6314 5.4070 C.2 1 noname -0.0445 23 C16 0.9408 4.7782 3.7282 C.2 1 noname -0.0526 24 O5 -0.9282 1.1209 4.8907 O.2 1 noname -0.2530 25 O6 -1.4215 2.7674 3.4582 O.3 1 noname -0.2166 26 C17 2.7977 4.9117 5.8424 C.2 1 noname -0.0463 27 C18 1.3797 6.0560 4.1574 C.2 1 noname -0.0569 28 C19 2.3122 6.1018 5.2303 C.2 1 noname -0.0524 29 C20 3.7476 5.0132 6.9399 C.3 1 noname 0.0179 30 N2 5.1097 4.9946 6.4089 N.3 1 noname -0.3265 31 H1 0.3798 1.8434 -0.0611 H 1 noname 0.1454 32 H2 1.3561 -0.7961 -0.3215 H 1 noname 0.0611 33 H3 1.0099 3.7807 -1.2693 H 1 noname 0.0639 34 H4 0.0927 1.5956 -4.9558 H 1 noname 0.0639 35 H5 3.3213 0.0841 1.3134 H 1 noname 0.0321 36 H6 0.8470 5.9862 -2.5440 H 1 noname 0.0623 37 H7 -0.0517 3.7883 -6.2198 H 1 noname 0.0623 38 H8 -0.9132 0.0684 2.8603 H 1 noname 0.2237 39 H9 2.4387 1.9789 2.5844 H 1 noname 0.0405 40 H10 0.7858 2.6373 1.9529 H 1 noname 0.0405 41 H11 4.5983 -1.1033 0.0995 H 1 noname 0.0234 42 H12 3.3621 -1.1519 -1.1803 H 1 noname 0.0234 43 H13 4.5931 0.1337 -1.1803 H 1 noname 0.0234 44 H14 3.4453 2.3943 0.9418 H 1 noname 0.0234 45 H15 4.2622 1.9329 -0.5708 H 1 noname 0.0234 46 H16 2.5149 2.2726 -0.5708 H 1 noname 0.0234 47 H17 0.4437 5.9331 -5.0210 H 1 noname 0.0622 48 H18 1.3756 1.5373 4.6882 H 1 noname 0.0466 49 H19 2.7405 2.7233 5.8733 H 1 noname 0.0629 50 H20 0.2289 4.7258 2.9044 H 1 noname 0.0625 51 H21 -1.9964 3.2321 4.0708 H 1 noname 0.2213 52 H22 1.0149 6.9664 3.6818 H 1 noname 0.0622 53 H23 2.6620 7.0692 5.5910 H 1 noname 0.0626 54 H24 3.5985 5.9930 7.3937 H 1 noname 0.0476 55 H25 3.6301 4.1110 7.5403 H 1 noname 0.0476 56 H26 5.5682 4.1136 6.2255 H 1 noname 0.1187 57 H27 5.5920 5.8628 6.2255 H 1 noname 0.1187 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 9 15 1 15 10 16 1 16 10 17 1 17 11 18 2 18 12 18 1 19 19 15 1 20 19 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 1 27 23 27 2 28 26 28 2 29 26 29 1 30 27 28 1 31 29 30 1 32 4 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 22 49 1 51 23 50 1 52 25 51 1 53 27 52 1 54 28 53 1 55 29 54 1 56 29 55 1 57 30 56 1 58 30 57 1 @SUBSTRUCTURE 1 noname 1