@MOLECULE DB03885 56 57 1 SMALL USER_CHARGES @ATOM 1 S1 3.6417 -1.0258 -0.7821 S.3 1 noname -0.1543 2 C1 2.0076 -1.7741 -0.6853 C.3 1 noname 0.0192 3 C2 4.8857 -2.3182 -0.9315 C.3 1 noname 0.0240 4 C3 0.9986 -0.7258 -0.5642 C.2 1 noname -0.0364 5 C4 6.2747 -1.6821 -1.0138 C.3 1 noname 0.1251 6 C5 0.4250 -0.1781 -1.7056 C.2 1 noname -0.0348 7 C6 0.6117 -0.2756 0.6927 C.2 1 noname -0.0491 8 N1 7.2249 -2.6693 -1.1279 N.2 1 noname -0.2228 9 C7 6.5203 -0.9187 0.1702 C.2 1 noname 0.0337 10 C8 -0.5356 0.8200 -1.5903 C.2 1 noname -0.0391 11 C9 0.8119 -0.6283 -2.9625 C.2 1 noname -0.0455 12 C10 -0.3489 0.7225 0.8081 C.2 1 noname -0.0545 13 C11 7.9881 -2.7047 -2.1487 C.2 1 noname 0.0210 14 O1 7.6650 -0.2780 0.3168 O.3 1 noname -0.2581 15 N2 5.6335 -0.8569 1.0843 N.2 1 noname -0.2149 16 C12 -0.9225 1.2702 -0.3334 C.2 1 noname -0.0469 17 C13 -1.1092 1.3678 -2.7317 C.2 1 noname -0.0473 18 C14 0.2383 -0.0805 -4.1039 C.2 1 noname -0.0566 19 O2 7.8659 -1.7936 -3.0960 O.3 1 noname -0.2650 20 C15 8.9763 -3.7315 -2.2674 C.3 1 noname 0.0135 21 C16 5.8697 -0.1229 2.2227 C.3 1 noname 0.1273 22 C17 -0.7223 0.9175 -3.9886 C.2 1 noname -0.0569 23 C18 10.2824 -3.2589 -1.6258 C.3 1 noname -0.0208 24 C19 4.7113 -0.2104 3.1071 C.2 1 noname 0.1461 25 C20 11.3397 -4.3574 -1.7528 C.3 1 noname 0.0917 26 O3 4.0950 0.8268 3.4342 O.2 1 noname -0.2479 27 O4 4.3058 -1.4113 3.5716 O.3 1 noname -0.2127 28 N3 12.5878 -3.9058 -1.1398 N.3 1 noname -0.3194 29 C21 11.5693 -4.6511 -3.1644 C.2 1 noname 0.1437 30 O5 11.3605 -5.8020 -3.6054 O.2 1 noname -0.2496 31 O6 12.0070 -3.6797 -3.9935 O.3 1 noname -0.2140 32 H1 1.7553 -2.2506 -1.6327 H 1 noname 0.0430 33 H2 1.9017 -2.3271 0.2480 H 1 noname 0.0430 34 H3 4.9180 -2.8996 -0.0101 H 1 noname 0.0407 35 H4 4.7716 -2.8231 -1.8908 H 1 noname 0.0407 36 H5 6.4199 -1.0359 -1.8795 H 1 noname 0.0650 37 H6 1.0615 -0.7051 1.5878 H 1 noname 0.0626 38 H7 1.5652 -1.4110 -3.0529 H 1 noname 0.0629 39 H8 -0.6523 1.0755 1.7936 H 1 noname 0.0622 40 H9 7.8548 -0.1718 1.2519 H 1 noname 0.2196 41 H10 -1.6758 2.0529 -0.2430 H 1 noname 0.0629 42 H11 -1.8625 2.1504 -2.6413 H 1 noname 0.0629 43 H12 0.5417 -0.4336 -5.0895 H 1 noname 0.0622 44 H13 7.7564 -2.2276 -3.9452 H 1 noname 0.2195 45 H14 8.5992 -4.5702 -1.6821 H 1 noname 0.0354 46 H15 9.1508 -3.8480 -3.3370 H 1 noname 0.0354 47 H16 6.7070 -0.6115 2.7210 H 1 noname 0.0624 48 H17 5.9602 0.9122 1.8935 H 1 noname 0.0624 49 H18 -1.1722 1.3470 -4.8837 H 1 noname 0.0622 50 H19 10.6349 -2.4131 -2.2162 H 1 noname 0.0292 51 H20 10.0834 -3.1352 -0.5613 H 1 noname 0.0292 52 H21 11.0313 -5.2794 -1.2600 H 1 noname 0.0571 53 H22 4.3094 -1.4009 4.5316 H 1 noname 0.2213 54 H23 13.3165 -4.5723 -0.9280 H 1 noname 0.1191 55 H24 12.7212 -2.9273 -0.9280 H 1 noname 0.1191 56 H25 12.3392 -2.9427 -3.4756 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 2 15 10 16 1 16 10 17 2 17 11 18 1 18 12 16 2 19 13 19 1 20 13 20 1 21 15 21 1 22 17 22 1 23 18 22 2 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 2 28 24 27 1 29 25 28 1 30 25 29 1 31 29 30 2 32 29 31 1 33 2 32 1 34 2 33 1 35 3 34 1 36 3 35 1 37 5 36 1 38 7 37 1 39 11 38 1 40 12 39 1 41 14 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 25 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 31 56 1 @SUBSTRUCTURE 1 noname 1