@MOLECULE 50364373 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 7.2563 2.5512 -2.9826 S 1 noname -0.0654 2 O1 8.3767 2.7502 -1.8721 O.2 1 noname -0.1944 3 O2 7.9431 2.1794 -4.3676 O.2 1 noname -0.1944 4 N1 6.3536 4.0185 -3.1614 N.3 1 noname 0.0020 5 C1 6.1487 1.2220 -2.4862 C.3 1 noname 0.0602 6 C2 5.1311 3.7496 -3.9169 C.3 1 noname 0.0245 7 C3 4.2672 2.6967 -3.1520 C.3 1 noname -0.0349 8 C4 4.4860 5.0970 -4.3573 C.3 1 noname -0.0349 9 C5 2.7201 2.9407 -3.2181 C.3 1 noname -0.0358 10 C6 3.3489 5.5156 -3.3865 C.3 1 noname -0.0358 11 C7 2.2228 4.4260 -3.2145 C.3 1 noname 0.0143 12 N2 1.1010 4.6153 -4.1040 N.3 1 noname -0.0680 13 C8 0.4299 5.7917 -4.0084 C.2 1 noname 0.0833 14 N3 0.9674 6.8689 -4.6463 N.2 1 noname -0.2289 15 N4 -0.6053 5.9501 -3.1280 N.2 1 noname -0.2517 16 C9 0.4948 8.1047 -4.3562 C.2 1 noname 0.0605 17 C10 -1.1470 7.1681 -2.8327 C.2 1 noname 0.0483 18 N5 0.8976 9.3067 -4.7901 N.3 1 noname 0.0137 19 C11 -0.5686 8.2789 -3.4763 C.2 1 noname 0.0133 20 C12 0.0223 10.1900 -4.2594 C.2 1 noname -0.0034 21 C13 2.0404 9.6170 -5.6353 C.3 1 noname -0.0274 22 N6 -0.8736 9.5819 -3.4390 N.2 1 noname -0.2279 23 N7 -0.0273 11.5183 -4.4697 N.3 1 noname 0.0216 24 C14 3.3013 9.9722 -4.7839 C.3 1 noname -0.0103 25 C15 2.3560 8.5696 -6.7605 C.3 1 noname -0.0103 26 C16 -0.8223 11.7753 -5.5174 C.2 1 noname 0.0177 27 C17 4.4069 10.4632 -5.7666 C.3 1 noname 0.0485 28 C18 3.5597 9.0810 -7.6047 C.3 1 noname 0.0485 29 C19 -1.0292 13.0872 -5.9275 C.2 1 noname 0.0387 30 C20 -1.4400 10.7299 -6.1940 C.2 1 noname -0.0230 31 O3 4.6937 9.4497 -6.7695 O.3 1 noname -0.3811 32 F1 -0.4510 14.0656 -5.2943 F 1 noname -0.1597 33 C21 -1.8538 13.3537 -7.0143 C.2 1 noname 0.0408 34 C22 -2.2646 10.9965 -7.2808 C.2 1 noname -0.0117 35 C23 -2.4715 12.3083 -7.6909 C.2 1 noname 0.0150 36 F2 -3.2433 12.5578 -8.7081 F 1 noname -0.1671 37 H1 6.5274 4.9627 -2.8478 H 1 noname 0.1442 38 H2 6.1066 1.1715 -1.3982 H 1 noname 0.0440 39 H3 5.1507 1.4146 -2.8799 H 1 noname 0.0440 40 H4 6.5181 0.2751 -2.8799 H 1 noname 0.0440 41 H5 5.3807 3.2590 -4.8577 H 1 noname 0.0478 42 H6 4.4385 1.7502 -3.6648 H 1 noname 0.0283 43 H7 4.5379 2.8042 -2.1016 H 1 noname 0.0283 44 H8 5.2628 5.8562 -4.2663 H 1 noname 0.0283 45 H9 4.0140 4.9132 -5.3224 H 1 noname 0.0283 46 H10 2.4114 2.5416 -4.1842 H 1 noname 0.0283 47 H11 2.3256 2.5084 -2.2985 H 1 noname 0.0283 48 H12 3.8219 5.6186 -2.4099 H 1 noname 0.0283 49 H13 2.8688 6.3759 -3.8530 H 1 noname 0.0283 50 H14 1.7654 4.6142 -2.2432 H 1 noname 0.0469 51 H15 0.7905 3.9350 -4.7828 H 1 noname 0.1315 52 H16 -1.9801 7.2478 -2.1344 H 1 noname 0.0865 53 H17 1.6571 10.5035 -6.1406 H 1 noname 0.0512 54 H18 0.4581 12.2162 -3.9243 H 1 noname 0.1371 55 H19 3.0353 10.8183 -4.1502 H 1 noname 0.0309 56 H20 3.6589 9.0458 -4.3343 H 1 noname 0.0309 57 H21 2.6858 7.6571 -6.2637 H 1 noname 0.0309 58 H22 1.4930 8.5463 -7.4260 H 1 noname 0.0309 59 H23 4.0044 11.3103 -6.3221 H 1 noname 0.0566 60 H24 5.3305 10.5735 -5.1983 H 1 noname 0.0566 61 H25 3.9140 8.2455 -8.2084 H 1 noname 0.0566 62 H26 3.2506 10.0088 -8.0861 H 1 noname 0.0566 63 H27 -1.2777 9.7012 -5.8723 H 1 noname 0.0641 64 H28 -2.0160 14.3824 -7.3360 H 1 noname 0.0684 65 H29 -2.7490 10.1767 -7.8113 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 11 9 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 22 2 26 21 24 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 29 33 1 37 30 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 17 52 1 57 21 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 25 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 30 63 1 68 33 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1