@MOLECULE 71587578 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.3686 -9.6475 1.3547 O.3 1 noname -0.3544 2 O2 2.3270 -7.9047 3.3885 O.3 1 noname -0.2002 3 O3 2.3383 -6.8273 -0.8271 O.3 1 noname -0.3934 4 O4 1.9757 -7.4105 5.5194 O.2 1 noname -0.2476 5 O5 7.8317 -14.3191 2.1856 O.2 1 noname -0.2466 6 N1 4.3190 -11.7979 0.9451 N.3 1 noname 0.0146 7 N2 3.8359 -5.4004 5.5376 N.3 1 noname -0.3192 8 N3 6.5322 -10.7034 0.9896 N.3 1 noname 0.0738 9 N4 4.9982 -13.8034 1.6276 N.2 1 noname -0.2095 10 N5 8.2792 -12.1642 1.6300 N.2 1 noname -0.1575 11 N6 8.7461 -9.9461 1.0485 N.3 1 noname -0.1336 12 C1 3.5155 -4.9620 3.0855 C.3 1 noname -0.0222 13 C2 2.9055 -5.5657 4.4025 C.3 1 noname 0.0938 14 C3 2.4875 -8.5929 0.9002 C.3 1 noname 0.1067 15 C4 2.2106 -7.5464 2.0091 C.3 1 noname 0.0850 16 C5 3.8860 -3.4791 3.2451 C.3 1 noname -0.0608 17 C6 4.8223 -5.6117 2.5800 C.3 1 noname -0.0608 18 C7 2.4002 -6.9918 4.4130 C.2 1 noname 0.1497 19 C8 3.4607 -10.7786 0.4609 C.3 1 noname 0.1180 20 C9 3.2005 -7.7526 -0.1863 C.3 1 noname 0.0718 21 C10 5.6406 -11.7230 1.1407 C.2 1 noname 0.0087 22 C11 6.0558 -12.9793 1.5557 C.2 1 noname 0.0615 23 C12 3.9432 -13.0584 1.2532 C.2 1 noname -0.0341 24 C13 7.4184 -13.2054 1.8123 C.2 1 noname 0.1448 25 C14 7.8579 -10.9328 1.2238 C.2 1 noname -0.0477 26 H1 2.7570 -4.9803 2.2882 H 1 noname 0.0318 27 H2 2.0270 -4.9633 4.6444 H 1 noname 0.0574 28 H3 1.5363 -8.9840 0.5099 H 1 noname 0.0652 29 H4 1.2277 -7.0698 1.8866 H 1 noname 0.0601 30 H5 2.9455 -6.7520 1.8795 H 1 noname 0.0601 31 H6 5.1468 -5.1124 1.6670 H 1 noname 0.0234 32 H7 4.3033 -3.1062 2.3098 H 1 noname 0.0234 33 H8 2.9936 -2.9069 3.4985 H 1 noname 0.0234 34 H9 4.6239 -3.3726 4.0403 H 1 noname 0.0234 35 H10 4.6471 -6.6676 2.3739 H 1 noname 0.0234 36 H11 5.5953 -5.5136 3.3421 H 1 noname 0.0234 37 H12 2.4658 -11.1908 0.2928 H 1 noname 0.0784 38 H13 3.8588 -10.3686 -0.4673 H 1 noname 0.0784 39 H14 3.6378 -8.4176 -0.9311 H 1 noname 0.0591 40 H15 4.0311 -7.2233 0.2806 H 1 noname 0.0591 41 H16 3.4188 -5.7995 6.3809 H 1 noname 0.1191 42 H17 4.0191 -4.4060 5.6859 H 1 noname 0.1191 43 H18 2.9858 -13.4289 1.2115 H 1 noname 0.1016 44 H19 6.2285 -9.8258 0.7085 H 1 noname 0.0676 45 H20 2.8413 -6.3255 -1.5020 H 1 noname 0.2101 46 H21 9.6361 -10.2716 1.2557 H 1 noname 0.1257 47 H22 8.5276 -9.2060 1.6361 H 1 noname 0.1257 @BOND 1 14 1 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 1 11 6 23 1 12 13 7 1 13 7 41 1 14 7 42 1 15 8 21 1 16 8 25 1 17 8 44 1 18 9 22 1 19 9 23 2 20 10 24 1 21 10 25 2 22 11 25 1 23 11 46 1 24 11 47 1 25 12 13 1 26 12 16 1 27 12 17 1 28 12 26 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 32 1 37 16 33 1 38 16 34 1 39 17 31 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 2 47 22 24 1 48 23 43 1 @SUBSTRUCTURE 1 noname 1