@MOLECULE DB03557 98 99 1 SMALL USER_CHARGES @ATOM 1 S1 8.9425 -2.5718 10.8779 S.3 1 noname -0.1765 2 C1 8.5842 -1.1021 9.9024 C.3 1 noname 0.0207 3 C2 7.4230 -1.3336 9.1006 C.3 1 noname 0.1246 4 N1 7.1494 -0.2109 8.3554 N.2 1 noname -0.2229 5 C3 7.6770 -2.5172 8.1650 C.2 1 noname 0.0246 6 C4 6.9058 0.8970 8.9376 C.2 1 noname 0.0210 7 O1 6.7349 -2.9114 7.3287 O.3 1 noname -0.2599 8 N2 8.7986 -3.1229 8.1931 N.2 1 noname -0.2344 9 O2 6.9163 0.9661 10.2558 O.3 1 noname -0.2650 10 C5 6.6211 2.0646 8.1627 C.3 1 noname 0.0115 11 C6 6.3672 3.2482 9.0983 C.3 1 noname -0.0457 12 C7 6.0626 4.4975 8.2691 C.3 1 noname -0.0511 13 C8 5.8087 5.6812 9.2047 C.3 1 noname -0.0334 14 C9 5.5041 6.9304 8.3755 C.3 1 noname 0.0416 15 N3 5.2759 7.9942 9.2163 N.2 1 noname -0.2225 16 C10 4.1543 8.5998 9.1882 C.2 1 noname 0.0302 17 O3 3.2122 8.2056 8.3519 O.3 1 noname -0.2588 18 C11 3.9169 9.7061 10.0626 C.3 1 noname 0.1202 19 N4 3.6433 10.8288 9.3175 N.2 1 noname -0.2137 20 C12 2.7251 9.3929 10.9695 C.3 1 noname 0.0026 21 C13 4.3897 11.8577 9.4171 C.2 1 noname 0.0341 22 C14 3.0157 8.2008 11.7607 C.2 1 noname -0.0517 23 O4 5.4252 11.8451 10.2356 O.3 1 noname -0.2581 24 C15 4.1050 13.0253 8.6422 C.3 1 noname 0.1254 25 C16 2.6778 6.9437 11.2732 C.2 1 noname -0.0485 26 C17 3.6303 8.3229 13.0015 C.2 1 noname -0.0485 27 N5 5.0391 13.9963 8.9164 N.2 1 noname -0.2214 28 C18 4.1560 12.6745 7.1538 C.3 1 noname 0.0637 29 C19 2.9545 5.8087 12.0265 C.2 1 noname -0.0316 30 C20 3.9070 7.1880 13.7547 C.2 1 noname -0.0316 31 C21 4.6697 15.1200 9.3924 C.2 1 noname 0.0232 32 C22 3.8653 13.8666 6.3626 C.2 1 noname 0.1361 33 C23 3.5691 5.9309 13.2673 C.2 1 noname -0.0184 34 O5 3.3905 15.3511 9.6220 O.3 1 noname -0.2639 35 C24 5.6411 16.1299 9.6776 C.3 1 noname 0.0367 36 O6 4.7115 14.2995 5.5507 O.2 1 noname -0.2551 37 O7 2.6828 14.5013 6.5077 O.3 1 noname -0.2182 38 C25 3.8597 4.7388 14.0585 C.3 1 noname 0.3751 39 C26 4.9713 17.3131 10.2096 C.2 1 noname -0.0493 40 P1 5.3639 4.1784 13.6767 P 1 noname 0.0498 41 F1 2.9284 3.7705 13.7851 F 1 noname -0.1845 42 F2 3.8141 5.0531 15.3922 F 1 noname -0.1845 43 C27 3.5898 17.3195 10.3633 C.2 1 noname -0.0470 44 C28 5.7151 18.4331 10.5624 C.2 1 noname -0.0470 45 O8 5.6506 3.0027 14.4570 O.2 1 noname -0.2094 46 O9 6.4101 5.2660 13.9838 O.3 1 noname -0.1783 47 O10 5.4152 3.8253 12.1786 O.3 1 noname -0.1783 48 C29 2.9521 18.4460 10.8697 C.2 1 noname -0.0312 49 C30 5.0774 19.5595 11.0689 C.2 1 noname -0.0312 50 C31 3.6959 19.5660 11.2225 C.2 1 noname -0.0183 51 C32 3.0261 20.7492 11.7545 C.3 1 noname 0.3751 52 P2 2.6159 21.7543 10.5120 P 1 noname 0.0498 53 F3 1.8939 20.3694 12.4279 F 1 noname -0.1845 54 F4 3.8702 21.4049 12.6131 F 1 noname -0.1845 55 O11 1.9552 22.9213 11.0367 O.2 1 noname -0.2094 56 O12 1.6677 21.0177 9.5475 O.3 1 noname -0.1783 57 O13 3.8876 22.1809 9.7555 O.3 1 noname -0.1783 58 H1 8.8704 -2.2758 12.1622 H 1 noname 0.1022 59 H2 8.2696 -0.2825 10.5484 H 1 noname 0.0404 60 H3 9.3621 -0.9402 9.1562 H 1 noname 0.0404 61 H4 6.5654 -1.4617 9.7609 H 1 noname 0.0650 62 H5 5.9775 -3.2284 7.8262 H 1 noname 0.2196 63 H6 9.0763 -3.2728 9.1526 H 1 noname 0.1895 64 H7 6.9193 0.0790 10.6227 H 1 noname 0.2195 65 H8 7.5310 2.2714 7.5993 H 1 noname 0.0353 66 H9 5.6917 1.8475 7.6363 H 1 noname 0.0353 67 H10 5.4631 3.0161 9.6612 H 1 noname 0.0271 68 H11 7.3025 3.4399 9.6242 H 1 noname 0.0271 69 H12 6.9667 4.7297 7.7062 H 1 noname 0.0267 70 H13 5.1273 4.3058 7.7432 H 1 noname 0.0267 71 H14 4.9046 5.4490 9.7676 H 1 noname 0.0285 72 H15 6.7440 5.8729 9.7306 H 1 noname 0.0285 73 H16 6.3991 7.2025 7.8159 H 1 noname 0.0515 74 H17 4.5597 6.7786 7.8529 H 1 noname 0.0515 75 H18 2.4548 7.8887 8.8494 H 1 noname 0.2196 76 H19 4.8397 9.9292 10.5982 H 1 noname 0.0645 77 H20 2.6308 10.2110 11.6836 H 1 noname 0.0342 78 H21 1.8839 9.1294 10.3283 H 1 noname 0.0342 79 H22 5.1150 11.8489 11.1441 H 1 noname 0.2196 80 H23 3.1511 13.4366 8.9721 H 1 noname 0.0647 81 H24 2.1959 6.8479 10.3003 H 1 noname 0.0625 82 H25 3.8953 9.3087 13.3837 H 1 noname 0.0625 83 H26 5.1834 12.3995 6.9153 H 1 noname 0.0399 84 H27 3.3440 11.9757 6.9523 H 1 noname 0.0399 85 H28 2.6896 4.8229 11.6443 H 1 noname 0.0628 86 H29 4.3889 7.2838 14.7277 H 1 noname 0.0628 87 H30 3.2353 15.3791 10.5689 H 1 noname 0.2195 88 H31 6.2730 15.7338 10.4726 H 1 noname 0.0403 89 H32 6.0813 16.4127 8.7214 H 1 noname 0.0403 90 H33 2.4882 14.6058 7.4420 H 1 noname 0.2213 91 H34 3.0066 16.4412 10.0866 H 1 noname 0.0625 92 H35 6.7984 18.4280 10.4419 H 1 noname 0.0625 93 H36 6.5024 5.3619 14.9345 H 1 noname 0.2261 94 H37 5.4188 2.8709 12.0747 H 1 noname 0.2261 95 H38 1.8688 18.4510 10.9902 H 1 noname 0.0628 96 H39 5.6606 20.4378 11.3455 H 1 noname 0.0628 97 H40 1.0231 20.5170 10.0528 H 1 noname 0.2261 98 H41 4.5734 22.4110 10.3867 H 1 noname 0.2261 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 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 2 16 16 17 1 17 16 18 1 18 18 19 1 19 18 20 1 20 19 21 2 21 20 22 1 22 21 23 1 23 21 24 1 24 22 25 2 25 22 26 1 26 24 27 1 27 24 28 1 28 25 29 1 29 26 30 2 30 27 31 2 31 28 32 1 32 29 33 2 33 30 33 1 34 31 34 1 35 31 35 1 36 32 36 2 37 32 37 1 38 33 38 1 39 35 39 1 40 38 40 1 41 38 41 1 42 38 42 1 43 39 43 2 44 39 44 1 45 40 45 2 46 40 46 1 47 40 47 1 48 43 48 1 49 44 49 2 50 48 50 2 51 49 50 1 52 50 51 1 53 51 52 1 54 51 53 1 55 51 54 1 56 52 55 2 57 52 56 1 58 52 57 1 59 1 58 1 60 2 59 1 61 2 60 1 62 3 61 1 63 7 62 1 64 8 63 1 65 9 64 1 66 10 65 1 67 10 66 1 68 11 67 1 69 11 68 1 70 12 69 1 71 12 70 1 72 13 71 1 73 13 72 1 74 14 73 1 75 14 74 1 76 17 75 1 77 18 76 1 78 20 77 1 79 20 78 1 80 23 79 1 81 24 80 1 82 25 81 1 83 26 82 1 84 28 83 1 85 28 84 1 86 29 85 1 87 30 86 1 88 34 87 1 89 35 88 1 90 35 89 1 91 37 90 1 92 43 91 1 93 44 92 1 94 46 93 1 95 47 94 1 96 48 95 1 97 49 96 1 98 56 97 1 99 57 98 1 @SUBSTRUCTURE 1 noname 1