@MOLECULE 68313941 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 5.4828 5.1780 5.8189 S.3 1 noname -0.2359 2 O1 0.8138 0.0169 -1.7902 O.3 1 noname -0.3748 3 O2 5.7968 5.8912 2.1141 O.3 1 noname -0.2696 4 N1 -0.8684 2.9465 0.3358 N.2 1 noname -0.2574 5 N2 3.5495 4.3997 2.2671 N.3 1 noname -0.3117 6 C1 1.8343 -0.3651 -0.7917 C.3 1 noname 0.0693 7 C2 1.4781 2.0934 -0.0407 C.3 1 noname 0.0567 8 C3 2.4171 0.8308 0.0230 C.3 1 noname -0.0125 9 C4 1.2441 -1.3575 0.2298 C.3 1 noname -0.0238 10 C5 2.9550 -1.2446 -1.3850 C.3 1 noname -0.0238 11 C6 1.2666 2.4473 -1.5519 C.3 1 noname -0.0181 12 C7 2.4625 -2.7049 -1.2882 C.3 1 noname -0.0504 13 C8 1.1565 -2.6966 -0.4894 C.3 1 noname -0.0504 14 C9 2.2859 3.2866 0.5112 C.3 1 noname -0.0292 15 C10 1.0063 1.2597 -2.5247 C.3 1 noname 0.0483 16 C11 0.1349 2.0386 0.6656 C.2 1 noname 0.0028 17 C12 2.7206 3.2562 1.9845 C.3 1 noname -0.0035 18 C13 -0.1821 1.0745 1.6793 C.2 1 noname -0.0290 19 C14 -1.4929 1.0437 2.2239 C.2 1 noname -0.0434 20 C15 -2.1497 2.9808 0.8461 C.2 1 noname -0.0050 21 C16 3.8257 4.1778 3.6880 C.3 1 noname 0.0326 22 C17 -2.4753 1.9818 1.8054 C.2 1 noname -0.0351 23 C18 4.9502 4.9782 4.1587 C.2 1 noname 0.0365 24 C19 5.8831 5.7347 3.4523 C.2 1 noname 0.0417 25 C20 6.9317 6.3353 4.2058 C.2 1 noname 0.0217 26 C21 6.9791 6.0943 5.5785 C.2 1 noname 0.0243 27 C22 6.5193 4.8531 1.4686 C.3 1 noname 0.0423 28 H1 2.5526 0.5308 1.0621 H 1 noname 0.0305 29 H2 3.3585 1.1099 -0.4502 H 1 noname 0.0305 30 H3 3.1078 -0.9813 -2.4316 H 1 noname 0.0296 31 H4 3.8480 -1.1352 -0.7696 H 1 noname 0.0296 32 H5 0.2437 -1.0326 0.5157 H 1 noname 0.0296 33 H6 1.9343 -1.4523 1.0680 H 1 noname 0.0296 34 H7 0.4617 3.1764 -1.6451 H 1 noname 0.0299 35 H8 2.1740 2.9256 -1.9205 H 1 noname 0.0299 36 H9 2.2734 -3.0918 -2.2895 H 1 noname 0.0267 37 H10 3.2365 -3.2947 -0.7971 H 1 noname 0.0267 38 H11 0.3104 -2.6854 -1.1765 H 1 noname 0.0267 39 H12 1.0494 -3.5479 0.1828 H 1 noname 0.0267 40 H13 1.7485 4.2133 0.3099 H 1 noname 0.0289 41 H14 3.2185 3.3412 -0.0505 H 1 noname 0.0289 42 H15 0.1202 1.4685 -3.1241 H 1 noname 0.0566 43 H16 1.9016 1.1394 -3.1347 H 1 noname 0.0566 44 H17 1.8383 3.2801 2.6242 H 1 noname 0.0428 45 H18 3.2666 2.3414 2.2150 H 1 noname 0.0428 46 H19 0.5269 0.4178 2.0056 H 1 noname 0.0641 47 H20 3.0003 5.2544 2.1562 H 1 noname 0.1225 48 H21 -1.7322 0.3407 2.9230 H 1 noname 0.0623 49 H22 -2.8270 3.6843 0.5516 H 1 noname 0.0839 50 H23 2.9380 4.4192 4.2727 H 1 noname 0.0488 51 H24 4.0273 3.1286 3.9039 H 1 noname 0.0488 52 H25 -3.4173 1.9387 2.1943 H 1 noname 0.0638 53 H26 7.6295 6.9260 3.7536 H 1 noname 0.0658 54 H27 7.6853 6.3711 6.2604 H 1 noname 0.0740 55 H28 6.4497 4.9795 0.3882 H 1 noname 0.0535 56 H29 6.0977 3.8880 1.7495 H 1 noname 0.0535 57 H30 7.5652 4.8950 1.7726 H 1 noname 0.0535 @BOND 1 1 23 1 2 1 26 1 3 2 6 1 4 2 15 1 5 3 24 1 6 3 27 1 7 4 16 1 8 4 20 2 9 5 17 1 10 5 21 1 11 5 47 1 12 6 8 1 13 6 9 1 14 6 10 1 15 7 8 1 16 7 11 1 17 7 14 1 18 7 16 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 32 1 23 9 33 1 24 10 12 1 25 10 30 1 26 10 31 1 27 11 15 1 28 11 34 1 29 11 35 1 30 12 13 1 31 12 36 1 32 12 37 1 33 13 38 1 34 13 39 1 35 14 17 1 36 14 40 1 37 14 41 1 38 15 42 1 39 15 43 1 40 16 18 2 41 17 44 1 42 17 45 1 43 18 19 1 44 18 46 1 45 19 22 2 46 19 48 1 47 20 22 1 48 20 49 1 49 21 23 1 50 21 50 1 51 21 51 1 52 22 52 1 53 23 24 2 54 24 25 1 55 25 26 2 56 25 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 @SUBSTRUCTURE 1 noname 1