@MOLECULE 71300437 46 46 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7443 -1.8713 0.3218 S 1 noname -0.0244 2 O1 -1.7542 2.3732 0.1287 O.3 1 noname -0.3537 3 O2 -0.5807 0.5226 2.5995 O.2 1 noname -0.2610 4 O3 -1.0907 -2.3828 1.9191 O.3 1 noname -0.1373 5 O4 0.4706 -2.7348 -0.2595 O.2 1 noname -0.1558 6 O5 -2.0665 -2.0913 -0.5612 O.2 1 noname -0.1558 7 O6 1.8142 4.4775 1.3326 O.2 1 noname -0.2881 8 O7 -1.9269 7.2751 0.9831 O.2 1 noname -0.2961 9 O8 -3.0925 2.6837 -2.2628 O.3 1 noname -0.2140 10 O9 -1.3883 2.3673 -3.6501 O.2 1 noname -0.2496 11 N1 -0.3545 -0.2079 0.3839 N.3 1 noname 0.1716 12 N2 0.6334 2.7659 0.6252 N.3 1 noname -0.0478 13 N3 -0.8137 5.6688 2.0231 N.3 1 noname -0.0723 14 N4 -0.6163 4.9547 -3.7992 N.3 1 noname -0.3194 15 C1 -0.4516 1.8337 0.4973 C.3 1 noname 0.2158 16 C2 -0.1626 0.7756 -0.6122 C.3 1 noname 0.0788 17 C3 -0.4306 0.6627 1.3699 C.2 1 noname 0.1460 18 C4 0.7392 3.8429 1.4571 C.2 1 noname 0.0569 19 C5 -0.2973 4.3728 2.4138 C.3 1 noname 0.0850 20 C6 -2.8848 2.3555 1.0672 C.3 1 noname 0.0386 21 C7 0.2650 4.3923 3.8467 C.3 1 noname -0.0408 22 C8 -2.0416 5.3833 -0.2777 C.3 1 noname 0.0232 23 C9 -1.5290 6.0963 0.9227 C.2 1 noname 0.0404 24 C10 -1.0534 5.0993 -1.4327 C.3 1 noname -0.0201 25 C11 -1.6356 4.6016 -2.7969 C.3 1 noname 0.0917 26 C12 -2.0032 3.1683 -2.8999 C.2 1 noname 0.1437 27 H1 -0.9957 0.7488 -1.3145 H 1 noname 0.0501 28 H2 0.8300 0.7053 -1.0569 H 1 noname 0.0501 29 H3 1.4075 2.5965 0.0639 H 1 noname 0.1345 30 H4 -1.1249 3.7025 2.5014 H 1 noname 0.0563 31 H5 -3.7576 2.8046 0.5931 H 1 noname 0.0530 32 H6 -3.1112 1.3258 1.3439 H 1 noname 0.0530 33 H7 -2.6243 2.9230 1.9606 H 1 noname 0.0530 34 H8 -0.6268 6.3928 2.6490 H 1 noname 0.1318 35 H9 0.6425 3.4022 4.1024 H 1 noname 0.0251 36 H10 -0.5256 4.6708 4.5435 H 1 noname 0.0251 37 H11 1.0762 5.1177 3.9088 H 1 noname 0.0251 38 H12 -2.9142 5.9080 -0.6669 H 1 noname 0.0361 39 H13 -2.3494 4.3857 0.0356 H 1 noname 0.0361 40 H14 -0.4306 5.9776 -1.6023 H 1 noname 0.0293 41 H15 -0.3333 4.3588 -1.0845 H 1 noname 0.0293 42 H16 -2.5380 5.1597 -3.0618 H 1 noname 0.0571 43 H17 -0.9311 4.6568 -4.7248 H 1 noname 0.1191 44 H18 -0.4729 5.9665 -3.7974 H 1 noname 0.1191 45 H19 -3.3180 1.7283 -2.3614 H 1 noname 0.2213 46 H20 -0.2529 -2.4965 2.4146 H 1 noname 0.2398 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 15 2 1 6 2 20 1 7 3 17 2 8 4 46 1 9 7 18 2 10 8 23 2 11 9 26 1 12 9 45 1 13 10 26 2 14 11 16 1 15 11 17 1 16 12 15 1 17 12 18 1 18 12 29 1 19 19 13 1 20 13 23 1 21 13 34 1 22 25 14 1 23 14 43 1 24 14 44 1 25 15 16 1 26 15 17 1 27 16 27 1 28 16 28 1 29 18 19 1 30 19 21 1 31 19 30 1 32 20 31 1 33 20 32 1 34 20 33 1 35 21 35 1 36 21 36 1 37 21 37 1 38 22 23 1 39 22 24 1 40 22 38 1 41 22 39 1 42 24 25 1 43 24 40 1 44 24 41 1 45 25 26 1 46 25 42 1 @SUBSTRUCTURE 1 noname 1