@MOLECULE 251616 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.8569 -3.1128 -0.0753 O.3 1 noname -0.2573 2 C1 1.9587 -3.0348 -0.8802 C.2 1 noname 0.0331 3 C2 1.1174 -2.8671 1.3172 C.3 1 noname 0.0719 4 C3 3.0180 -2.0948 -0.6503 C.2 1 noname 0.0716 5 C4 2.0453 -3.9047 -1.9754 C.2 1 noname 0.0580 6 C5 2.0167 -1.6230 1.5934 C.3 1 noname 0.0633 7 N1 4.0320 -2.0073 -1.5739 N.2 1 noname -0.2216 8 N2 3.0571 -1.4325 0.5858 N.3 1 noname -0.0759 9 N3 3.1222 -3.7928 -2.7833 N.2 1 noname -0.2340 10 C6 1.0071 -4.8979 -2.2346 C.3 1 noname 0.1039 11 C7 1.3476 -0.2082 1.6613 C.3 1 noname 0.0650 12 C8 4.1065 -2.8613 -2.6391 C.2 1 noname 0.0819 13 C9 4.1777 -0.5894 0.9613 C.3 1 noname 0.0286 14 O2 0.4354 -4.6626 -3.5129 O.3 1 noname -0.3839 15 C10 1.6216 -6.2987 -2.2008 C.3 1 noname -0.0305 16 C11 -0.0794 -4.7916 -1.1626 C.3 1 noname -0.0305 17 O3 2.2853 0.9056 1.8350 O.3 1 noname -0.3782 18 N4 5.1558 -2.8738 -3.5229 N.3 1 noname -0.0092 19 C12 3.7183 0.7556 1.5742 C.3 1 noname 0.0600 20 C13 6.4032 -2.3934 -3.2888 C.2 1 noname 0.0069 21 C14 5.1841 -3.4024 -4.7660 C.2 1 noname -0.0763 22 N5 7.2177 -2.5863 -4.3481 N.2 1 noname -0.2445 23 N6 6.7800 -1.8010 -2.1475 N.3 1 noname -0.0922 24 C15 6.4858 -3.2067 -5.2868 C.2 1 noname 0.0046 25 C16 4.1702 -4.0434 -5.5512 C.2 1 noname -0.0367 26 C17 7.2103 -0.4863 -2.4201 C.3 1 noname -0.0089 27 C18 6.8592 -3.6190 -6.5997 C.2 1 noname -0.0101 28 C19 4.5215 -4.4658 -6.8632 C.2 1 noname -0.0473 29 C20 5.8412 -4.2550 -7.3753 C.2 1 noname -0.0437 30 H1 0.1345 -2.6560 1.7385 H 1 noname 0.0589 31 H2 1.6726 -3.7466 1.6432 H 1 noname 0.0589 32 H3 2.4354 -1.9095 2.5581 H 1 noname 0.0520 33 H4 0.8900 -0.0266 0.6889 H 1 noname 0.0583 34 H5 0.7362 -0.1894 2.5635 H 1 noname 0.0583 35 H6 4.6972 -1.1426 1.7438 H 1 noname 0.0459 36 H7 4.6867 -0.3628 0.0245 H 1 noname 0.0459 37 H8 0.2453 -5.5021 -3.9379 H 1 noname 0.2113 38 H9 1.7584 -6.6105 -1.1653 H 1 noname 0.0263 39 H10 0.9570 -6.9993 -2.7064 H 1 noname 0.0263 40 H11 2.5871 -6.2842 -2.7064 H 1 noname 0.0263 41 H12 0.3792 -4.8365 -0.1748 H 1 noname 0.0263 42 H13 -0.6091 -3.8456 -1.2746 H 1 noname 0.0263 43 H14 -0.7824 -5.6171 -1.2746 H 1 noname 0.0263 44 H15 4.1747 0.8138 2.5624 H 1 noname 0.0580 45 H16 3.9332 1.5213 0.8287 H 1 noname 0.0580 46 H17 6.7459 -2.2602 -1.2485 H 1 noname 0.1306 47 H18 3.1644 -4.2044 -5.1631 H 1 noname 0.0643 48 H19 7.3831 0.0414 -1.4821 H 1 noname 0.0396 49 H20 8.1361 -0.5188 -2.9945 H 1 noname 0.0396 50 H21 6.4445 0.0349 -2.9945 H 1 noname 0.0396 51 H22 7.8647 -3.4574 -6.9880 H 1 noname 0.0645 52 H23 3.7711 -4.9564 -7.4831 H 1 noname 0.0623 53 H24 6.0780 -4.5887 -8.3856 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 12 1 15 10 14 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 17 19 1 22 18 20 1 23 18 21 1 24 20 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 24 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 3 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 11 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1