@MOLECULE DB01375 60 59 1 SMALL USER_CHARGES @ATOM 1 Al1 7.1467 -6.5629 0.5979 Al 1 noname 0.4497 2 O1 8.1772 -5.2364 0.3566 O.3 1 noname -0.1548 3 O2 7.8115 -7.9377 -0.1422 O.3 1 noname -0.2985 4 O3 6.9692 -6.8461 2.2617 O.3 1 noname -0.2985 5 C1 8.4658 -4.8249 -0.8963 C.2 1 noname 0.1237 6 O4 7.6313 -4.9823 -1.8136 O.2 1 noname -0.2674 7 C2 9.7525 -4.1960 -1.1800 C.3 1 noname 0.0307 8 C3 9.8240 -3.8274 -2.6632 C.3 1 noname -0.0440 9 C4 11.1724 -3.1684 -2.9605 C.3 1 noname -0.0528 10 C5 11.2439 -2.7997 -4.4437 C.3 1 noname -0.0533 11 C6 12.5923 -2.1407 -4.7410 C.3 1 noname -0.0533 12 C7 12.6638 -1.7721 -6.2242 C.3 1 noname -0.0533 13 C8 14.0122 -1.1130 -6.5215 C.3 1 noname -0.0533 14 C9 14.0837 -0.7444 -8.0047 C.3 1 noname -0.0533 15 C10 15.4321 -0.0854 -8.3020 C.3 1 noname -0.0533 16 C11 15.5036 0.2833 -9.7852 C.3 1 noname -0.0533 17 C12 16.8520 0.9423 -10.0825 C.3 1 noname -0.0533 18 C13 16.9235 1.3109 -11.5657 C.3 1 noname -0.0533 19 C14 18.2719 1.9700 -11.8630 C.3 1 noname -0.0533 20 C15 18.3434 2.3386 -13.3463 C.3 1 noname -0.0533 21 C16 19.6918 2.9976 -13.6436 C.3 1 noname -0.0535 22 C17 19.7632 3.3662 -15.1268 C.3 1 noname -0.0561 23 C18 21.1117 4.0253 -15.4241 C.3 1 noname -0.0654 24 H1 8.1087 -8.5523 0.5328 H 1 noname 0.1651 25 H2 6.9518 -7.7919 2.4252 H 1 noname 0.1651 26 H3 9.7647 -3.2676 -0.6091 H 1 noname 0.0371 27 H4 10.5071 -4.9602 -0.9940 H 1 noname 0.0371 28 H5 9.8013 -4.7633 -3.2215 H 1 noname 0.0272 29 H6 9.0588 -3.0707 -2.8366 H 1 noname 0.0272 30 H7 11.1951 -2.2325 -2.4022 H 1 noname 0.0267 31 H8 11.9375 -3.9251 -2.7871 H 1 noname 0.0267 32 H9 11.2212 -3.7356 -5.0020 H 1 noname 0.0266 33 H10 10.4787 -2.0430 -4.6171 H 1 noname 0.0266 34 H11 12.6150 -1.2048 -4.1827 H 1 noname 0.0266 35 H12 13.3574 -2.8974 -4.5676 H 1 noname 0.0266 36 H13 12.6411 -2.7080 -6.7825 H 1 noname 0.0266 37 H14 11.8986 -1.0153 -6.3976 H 1 noname 0.0266 38 H15 14.0349 -0.1771 -5.9633 H 1 noname 0.0266 39 H16 14.7773 -1.8698 -6.3481 H 1 noname 0.0266 40 H17 14.0610 -1.6803 -8.5630 H 1 noname 0.0266 41 H18 13.3185 0.0123 -8.1781 H 1 noname 0.0266 42 H19 15.4548 0.8505 -7.7438 H 1 noname 0.0266 43 H20 16.1972 -0.8421 -8.1286 H 1 noname 0.0266 44 H21 15.4809 -0.6526 -10.3435 H 1 noname 0.0266 45 H22 14.7384 1.0400 -9.9586 H 1 noname 0.0266 46 H23 16.8747 1.8782 -9.5243 H 1 noname 0.0266 47 H24 17.6171 0.1856 -9.9091 H 1 noname 0.0266 48 H25 16.9008 0.3750 -12.1240 H 1 noname 0.0266 49 H26 16.1583 2.0676 -11.7391 H 1 noname 0.0266 50 H27 18.2946 2.9059 -11.3048 H 1 noname 0.0266 51 H28 19.0370 1.2132 -11.6897 H 1 noname 0.0266 52 H29 18.3207 1.4027 -13.9045 H 1 noname 0.0266 53 H30 17.5782 3.0953 -13.5196 H 1 noname 0.0266 54 H31 19.7145 3.9335 -13.0853 H 1 noname 0.0266 55 H32 20.4569 2.2409 -13.4702 H 1 noname 0.0266 56 H33 19.7406 2.4303 -15.6850 H 1 noname 0.0264 57 H34 18.9981 4.1230 -15.3002 H 1 noname 0.0264 58 H35 21.6113 4.2695 -14.4866 H 1 noname 0.0230 59 H36 21.7330 3.3384 -15.9987 H 1 noname 0.0230 60 H37 20.9514 4.9375 -15.9987 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 3 24 1 24 4 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 11 35 1 35 12 36 1 36 12 37 1 37 13 38 1 38 13 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 21 54 1 54 21 55 1 55 22 56 1 56 22 57 1 57 23 58 1 58 23 59 1 59 23 60 1 @SUBSTRUCTURE 1 noname 1