@MOLECULE DB03310 72 71 1 SMALL USER_CHARGES @ATOM 1 S1 0.4970 1.2386 0.3844 S.3 1 noname -0.0918 2 S2 2.3247 0.7647 -0.4640 S.3 1 noname -0.0918 3 C1 -0.8272 0.5347 -0.6110 C.3 1 noname 0.0280 4 C2 2.5097 -1.0246 -0.5298 C.3 1 noname 0.0280 5 C3 -2.1781 0.8850 0.0161 C.3 1 noname 0.0975 6 C4 3.8606 -1.3749 -1.1569 C.3 1 noname 0.0975 7 N1 -3.2154 0.3335 -0.7637 N.3 1 noname -0.0715 8 C5 -2.3282 2.3363 0.0694 C.2 1 noname 0.0492 9 N2 4.0056 -2.7765 -1.2084 N.3 1 noname -0.0715 10 C6 4.9347 -0.8039 -0.3495 C.2 1 noname 0.0492 11 C7 -4.0648 -0.5493 -0.2209 C.2 1 noname 0.0407 12 O1 -2.4828 2.9086 1.1699 O.2 1 noname -0.2899 13 N3 -2.3001 3.0547 -1.0613 N.3 1 noname -0.0674 14 C8 4.1713 -3.3900 -2.3882 C.2 1 noname 0.0407 15 O2 5.7271 0.0196 -0.8559 O.2 1 noname -0.2899 16 N4 5.0710 -1.1627 0.9344 N.3 1 noname -0.0674 17 O3 -4.9844 -1.0381 -0.9122 O.2 1 noname -0.2961 18 C9 -3.9163 -0.9402 1.1779 C.3 1 noname 0.0232 19 C10 -2.4451 4.4563 -1.0098 C.3 1 noname 0.0888 20 O4 4.2998 -4.6326 -2.4338 O.2 1 noname -0.2961 21 C11 4.2019 -2.6072 -3.6202 C.3 1 noname 0.0232 22 C12 6.1083 -0.6113 1.7141 C.3 1 noname 0.0888 23 C13 -3.6807 -2.4495 1.2635 C.3 1 noname -0.0201 24 C14 -2.3801 5.0023 -2.3623 C.2 1 noname 0.1423 25 C15 3.0687 -3.0623 -4.5418 C.3 1 noname -0.0201 26 C16 6.0434 -1.1573 3.0666 C.2 1 noname 0.1423 27 C17 -3.5250 -2.8591 2.7294 C.3 1 noname 0.0917 28 O5 -2.4874 6.2343 -2.5448 O.2 1 noname -0.2506 29 O6 -2.2043 4.1767 -3.4158 O.3 1 noname -0.2148 30 C18 3.1007 -2.2420 -5.8329 C.3 1 noname 0.0917 31 O7 6.8773 -0.7988 3.9260 O.2 1 noname -0.2506 32 O8 5.0827 -2.0493 3.3891 O.3 1 noname -0.2148 33 N5 -3.2998 -4.3013 2.8111 N.3 1 noname -0.3194 34 C19 -4.7393 -2.5138 3.4627 C.2 1 noname 0.1437 35 N6 2.0178 -2.6769 -6.7136 N.3 1 noname -0.3194 36 C20 4.3824 -2.4396 -6.5034 C.2 1 noname 0.1437 37 O9 -4.6825 -1.7218 4.4281 O.2 1 noname -0.2496 38 O10 -5.9235 -3.0499 3.0983 O.3 1 noname -0.2140 39 O11 5.1336 -1.4634 -6.7161 O.2 1 noname -0.2496 40 O12 4.7564 -3.6767 -6.8937 O.3 1 noname -0.2140 41 H1 -0.8534 1.0285 -1.5824 H 1 noname 0.0410 42 H2 -0.7860 -0.5531 -0.5536 H 1 noname 0.0410 43 H3 2.5809 -1.4200 0.4835 H 1 noname 0.0410 44 H4 1.7818 -1.4397 -1.2269 H 1 noname 0.0410 45 H5 -2.2993 0.4775 1.0197 H 1 noname 0.0575 46 H6 3.9584 -1.0188 -2.1824 H 1 noname 0.0575 47 H7 -3.3532 0.5767 -1.7342 H 1 noname 0.1318 48 H8 3.9903 -3.3548 -0.3805 H 1 noname 0.1318 49 H9 -2.1732 2.5535 -1.9289 H 1 noname 0.1316 50 H10 4.4099 -1.8306 1.3043 H 1 noname 0.1316 51 H11 -3.0125 -0.4452 1.5331 H 1 noname 0.0361 52 H12 -4.8751 -0.7293 1.6515 H 1 noname 0.0361 53 H13 -3.4497 4.6439 -0.6309 H 1 noname 0.0541 54 H14 -1.5784 4.8314 -0.4654 H 1 noname 0.0541 55 H15 3.9944 -1.5782 -3.3267 H 1 noname 0.0361 56 H16 5.1439 -2.8550 -4.1095 H 1 noname 0.0361 57 H17 7.0406 -0.9574 1.2678 H 1 noname 0.0541 58 H18 5.9009 0.4566 1.7839 H 1 noname 0.0541 59 H19 -4.5873 -2.9308 0.8968 H 1 noname 0.0293 60 H20 -2.7247 -2.6467 0.7784 H 1 noname 0.0293 61 H21 3.2839 -4.0942 -4.8193 H 1 noname 0.0293 62 H22 2.1345 -2.8174 -4.0365 H 1 noname 0.0293 63 H23 -2.6850 -2.3548 3.2069 H 1 noname 0.0571 64 H24 -2.2537 3.2649 -3.1196 H 1 noname 0.2213 65 H25 2.9782 -1.1758 -5.6420 H 1 noname 0.0571 66 H26 5.0134 -2.1136 4.3444 H 1 noname 0.2213 67 H27 -4.0863 -4.9345 2.8393 H 1 noname 0.1191 68 H28 -2.3578 -4.6646 2.8393 H 1 noname 0.1191 69 H29 1.3178 -2.0155 -7.0179 H 1 noname 0.1191 70 H30 1.9698 -3.6388 -7.0179 H 1 noname 0.1191 71 H31 -6.4268 -3.2778 3.8834 H 1 noname 0.2213 72 H32 4.9208 -4.2204 -6.1198 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 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 2 17 11 18 1 18 13 19 1 19 14 20 2 20 14 21 1 21 16 22 1 22 18 23 1 23 19 24 1 24 21 25 1 25 22 26 1 26 23 27 1 27 24 28 2 28 24 29 1 29 25 30 1 30 26 31 2 31 26 32 1 32 27 33 1 33 27 34 1 34 30 35 1 35 30 36 1 36 34 37 2 37 34 38 1 38 36 39 2 39 36 40 1 40 3 41 1 41 3 42 1 42 4 43 1 43 4 44 1 44 5 45 1 45 6 46 1 46 7 47 1 47 9 48 1 48 13 49 1 49 16 50 1 50 18 51 1 51 18 52 1 52 19 53 1 53 19 54 1 54 21 55 1 55 21 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 25 61 1 61 25 62 1 62 27 63 1 63 29 64 1 64 30 65 1 65 32 66 1 66 33 67 1 67 33 68 1 68 35 69 1 69 35 70 1 70 38 71 1 71 40 72 1 @SUBSTRUCTURE 1 noname 1