@MOLECULE DB03438 76 75 1 SMALL USER_CHARGES @ATOM 1 P1 8.8792 -2.6334 0.1331 P 1 noname -0.1434 2 O1 10.2510 -2.4463 0.5291 O.2 1 noname -0.3670 3 O2 7.9719 -1.7194 0.9775 O.3 1 noname -0.2517 4 O3 8.7221 -2.2776 -1.3570 O.3 1 noname -0.2517 5 O4 8.4767 -4.1031 0.3551 O.3 1 noname -0.3670 6 C1 6.6192 -1.9039 0.5870 C.3 1 noname 0.0781 7 C2 9.5587 -3.1203 -2.1357 C.3 1 noname 0.0780 8 C3 5.7178 -0.9959 1.4260 C.3 1 noname 0.1012 9 C4 9.4025 -2.7668 -3.6161 C.3 1 noname 0.1003 10 O5 6.0890 0.3593 1.2212 O.3 1 noname -0.3882 11 C5 4.2603 -1.1947 1.0052 C.3 1 noname 0.0846 12 O6 10.2391 -3.6095 -4.3947 O.3 1 noname -0.3882 13 C6 7.9450 -2.9656 -4.0369 C.3 1 noname 0.0714 14 O7 3.4237 -0.3520 1.7839 O.3 1 noname -0.2051 15 O8 7.8000 -2.6375 -5.4108 O.3 1 noname -0.3935 16 C7 2.0882 -0.3578 1.5863 C.2 1 noname 0.1406 17 O9 1.6251 -0.6124 0.4535 O.2 1 noname -0.2540 18 C8 1.1849 -0.0668 2.6957 C.3 1 noname 0.0337 19 C9 -0.2631 -0.1384 2.2066 C.3 1 noname -0.0439 20 C10 -1.2098 0.1666 3.3693 C.3 1 noname -0.0528 21 C11 -2.6577 0.0950 2.8802 C.3 1 noname -0.0533 22 C12 -3.6044 0.4000 4.0428 C.3 1 noname -0.0533 23 C13 -5.0523 0.3285 3.5538 C.3 1 noname -0.0533 24 C14 -5.9990 0.6334 4.7164 C.3 1 noname -0.0533 25 C15 -7.4470 0.5619 4.2273 C.3 1 noname -0.0533 26 C16 -8.3936 0.8669 5.3899 C.3 1 noname -0.0533 27 C17 -9.8416 0.7953 4.9009 C.3 1 noname -0.0533 28 C18 -10.7883 1.1003 6.0635 C.3 1 noname -0.0533 29 C19 -12.2362 1.0287 5.5744 C.3 1 noname -0.0533 30 C20 -13.1829 1.3337 6.7370 C.3 1 noname -0.0535 31 C21 -14.6309 1.2622 6.2480 C.3 1 noname -0.0561 32 C22 -15.5775 1.5671 7.4106 C.3 1 noname -0.0654 33 H1 6.5671 -1.5678 -0.4486 H 1 noname 0.0593 34 H2 6.3829 -2.9383 0.8368 H 1 noname 0.0593 35 H3 10.5777 -2.8757 -1.8358 H 1 noname 0.0593 36 H4 9.1741 -4.1293 -1.9871 H 1 noname 0.0593 37 H5 5.8525 -1.1769 2.4924 H 1 noname 0.0649 38 H6 9.7409 -1.7511 -3.8206 H 1 noname 0.0648 39 H7 6.2071 0.7906 2.0707 H 1 noname 0.2106 40 H8 4.1540 -0.8423 -0.0208 H 1 noname 0.0601 41 H9 3.9698 -2.2128 1.2646 H 1 noname 0.0601 42 H10 10.7773 -4.1516 -3.8133 H 1 noname 0.2106 43 H11 7.7150 -4.0287 -3.9659 H 1 noname 0.0591 44 H12 7.3361 -2.2392 -3.4986 H 1 noname 0.0591 45 H13 7.7454 -3.4442 -5.9284 H 1 noname 0.2101 46 H14 1.3285 -0.8705 3.4180 H 1 noname 0.0372 47 H15 1.3849 0.9656 2.9823 H 1 noname 0.0372 48 H16 -0.3895 0.6635 1.4793 H 1 noname 0.0272 49 H17 -0.4459 -1.1726 1.9150 H 1 noname 0.0272 50 H18 -1.0833 -0.6353 4.0966 H 1 noname 0.0267 51 H19 -1.0269 1.2008 3.6610 H 1 noname 0.0267 52 H20 -2.7841 0.8970 2.1528 H 1 noname 0.0266 53 H21 -2.8406 -0.9392 2.5885 H 1 noname 0.0266 54 H22 -3.4780 -0.4019 4.7702 H 1 noname 0.0266 55 H23 -3.4215 1.4342 4.3345 H 1 noname 0.0266 56 H24 -5.1788 1.1304 2.8264 H 1 noname 0.0266 57 H25 -5.2352 -0.7057 3.2621 H 1 noname 0.0266 58 H26 -5.8726 -0.1685 5.4437 H 1 noname 0.0266 59 H27 -5.8162 1.6676 5.0081 H 1 noname 0.0266 60 H28 -7.5734 1.3638 3.4999 H 1 noname 0.0266 61 H29 -7.6298 -0.4723 3.9356 H 1 noname 0.0266 62 H30 -8.2672 0.0649 6.1173 H 1 noname 0.0266 63 H31 -8.2108 1.9011 5.6816 H 1 noname 0.0266 64 H32 -9.9680 1.5972 4.1735 H 1 noname 0.0266 65 H33 -10.0245 -0.2389 4.6092 H 1 noname 0.0266 66 H34 -10.6618 0.2984 6.7909 H 1 noname 0.0266 67 H35 -10.6054 2.1345 6.3552 H 1 noname 0.0266 68 H36 -12.3627 1.8306 4.8470 H 1 noname 0.0266 69 H37 -12.4191 -0.0055 5.2827 H 1 noname 0.0266 70 H38 -13.0565 0.5318 7.4644 H 1 noname 0.0266 71 H39 -13.0000 2.3679 7.0287 H 1 noname 0.0266 72 H40 -14.7573 2.0641 5.5206 H 1 noname 0.0264 73 H41 -14.8137 0.2280 5.9563 H 1 noname 0.0264 74 H42 -15.9317 0.6325 7.8455 H 1 noname 0.0230 75 H43 -15.0475 2.1431 8.1692 H 1 noname 0.0230 76 H44 -16.4278 2.1431 7.0453 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 9 13 1 13 11 14 1 14 13 15 1 15 14 16 1 16 16 17 2 17 16 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 31 32 1 32 6 33 1 33 6 34 1 34 7 35 1 35 7 36 1 36 8 37 1 37 9 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 12 42 1 42 13 43 1 43 13 44 1 44 15 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 19 49 1 49 20 50 1 50 20 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 23 56 1 56 23 57 1 57 24 58 1 58 24 59 1 59 25 60 1 60 25 61 1 61 26 62 1 62 26 63 1 63 27 64 1 64 27 65 1 65 28 66 1 66 28 67 1 67 29 68 1 68 29 69 1 69 30 70 1 70 30 71 1 71 31 72 1 72 31 73 1 73 32 74 1 74 32 75 1 75 32 76 1 @SUBSTRUCTURE 1 noname 1