@MOLECULE 56654642 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0068 -3.8432 5.7611 O.2 1 noname -0.2760 2 O2 -1.4121 -1.4368 -1.7093 O.2 1 noname -0.2965 3 N1 -1.5678 -1.2595 0.5217 N.3 1 noname -0.0781 4 N2 -7.6854 -5.1682 5.0832 N.3 1 noname -0.1391 5 N3 -9.8749 -6.7119 5.6088 N.3 1 noname -0.1480 6 C1 -4.4247 -3.1709 1.9941 C.3 1 noname -0.0516 7 C2 -3.1917 -2.2651 1.9773 C.3 1 noname -0.0401 8 C3 -4.9124 -3.3417 3.4342 C.3 1 noname -0.0449 9 C4 -2.7040 -2.0943 0.5372 C.3 1 noname 0.0030 10 C5 -6.1453 -4.2475 3.4510 C.3 1 noname 0.0215 11 C6 -6.6108 -4.4105 4.8252 C.2 1 noname 0.1293 12 C7 -0.9661 -0.9683 -0.6397 C.2 1 noname 0.0091 13 C8 0.1540 -0.1454 -0.6549 C.2 1 noname -0.0215 14 C9 -8.1126 -5.3178 6.3444 C.2 1 noname -0.0361 15 C10 -9.2274 -6.1038 6.6121 C.2 1 noname -0.0133 16 C11 1.0135 -0.1211 0.4372 C.2 1 noname -0.0201 17 C12 0.4146 0.6532 -1.7624 C.2 1 noname -0.0201 18 C13 -7.4410 -4.6869 7.3851 C.2 1 noname -0.0409 19 C14 2.3942 1.5005 -0.6855 C.2 1 noname -0.0420 20 C15 2.1336 0.7019 0.4219 C.2 1 noname -0.0520 21 C16 1.5347 1.4762 -1.7777 C.2 1 noname -0.0520 22 C17 -9.6705 -6.2589 7.9204 C.2 1 noname -0.0645 23 C18 -7.8842 -4.8421 8.6934 C.2 1 noname -0.0868 24 C19 -8.9989 -5.6281 8.9611 C.2 1 noname -0.0659 25 C20 3.5707 2.3649 -0.7016 C.3 1 noname 0.0006 26 H1 -5.2149 -2.7201 1.3939 H 1 noname 0.0267 27 H2 -4.1652 -4.1454 1.5804 H 1 noname 0.0267 28 H3 -3.4512 -1.2906 2.3910 H 1 noname 0.0279 29 H4 -2.4014 -2.7159 2.5775 H 1 noname 0.0279 30 H5 -5.1719 -2.3672 3.8479 H 1 noname 0.0271 31 H6 -4.1221 -3.7925 4.0345 H 1 noname 0.0271 32 H7 -3.4943 -1.6435 -0.0630 H 1 noname 0.0433 33 H8 -2.4445 -3.0688 0.1235 H 1 noname 0.0433 34 H9 -6.9356 -3.7967 2.8508 H 1 noname 0.0361 35 H10 -5.8859 -5.2220 3.0373 H 1 noname 0.0361 36 H11 -1.2217 -0.8960 1.3518 H 1 noname 0.1313 37 H12 -8.1541 -5.6085 4.3570 H 1 noname 0.1371 38 H13 0.8223 -0.7071 1.2498 H 1 noname 0.0630 39 H14 -0.2161 0.6354 -2.5638 H 1 noname 0.0630 40 H15 -6.6230 -4.1101 7.1888 H 1 noname 0.0639 41 H16 2.7643 0.7197 1.2233 H 1 noname 0.0625 42 H17 1.7259 2.0623 -2.5903 H 1 noname 0.0625 43 H18 -10.4886 -6.8357 8.1167 H 1 noname 0.0639 44 H19 -7.3913 -4.3791 9.4571 H 1 noname 0.0623 45 H20 -9.3241 -5.7419 9.9211 H 1 noname 0.0623 46 H21 3.5131 3.0724 0.1256 H 1 noname 0.0279 47 H22 3.6078 2.9106 -1.6444 H 1 noname 0.0279 48 H23 4.4696 1.7571 -0.5979 H 1 noname 0.0279 49 H24 -10.6229 -7.2162 5.9653 H 1 noname 0.1243 50 H25 -10.2023 -6.0457 4.9844 H 1 noname 0.1243 @BOND 1 1 11 2 2 2 12 2 3 3 9 1 4 3 12 1 5 3 36 1 6 4 11 1 7 4 14 1 8 4 37 1 9 5 15 1 10 5 49 1 11 5 50 1 12 6 7 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 12 13 1 28 13 16 2 29 13 17 1 30 14 15 1 31 14 18 2 32 15 22 2 33 16 20 1 34 16 38 1 35 17 21 2 36 17 39 1 37 18 23 1 38 18 40 1 39 19 20 2 40 19 21 1 41 19 25 1 42 20 41 1 43 21 42 1 44 22 24 1 45 22 43 1 46 23 24 2 47 23 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1