@MOLECULE 50394188 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7400 5.7769 5.4484 S 1 noname -0.1216 2 O1 -1.9506 5.5822 6.8148 O.2 1 noname -0.1996 3 O2 -2.7411 7.3166 5.0516 O.2 1 noname -0.1996 4 N1 -4.3718 5.2293 5.6413 N.3 1 noname -0.0106 5 C1 -1.9679 4.8603 4.2007 C.2 1 noname 0.0183 6 C2 -2.6966 4.4421 3.0933 C.2 1 noname 0.0165 7 C3 -0.6189 4.5422 4.3056 C.2 1 noname -0.0075 8 C4 -2.0762 3.7057 2.0909 C.2 1 noname -0.0050 9 C5 0.0015 3.8058 3.3031 C.2 1 noname -0.0369 10 N2 -2.7787 3.3025 1.0234 N.3 1 noname 0.0324 11 C6 -0.7272 3.3875 2.1957 C.2 1 noname -0.0250 12 C7 -1.9794 2.6147 0.1965 C.2 1 noname 0.0891 13 N3 -1.8142 1.2584 0.2924 N.2 1 noname -0.2202 14 N4 -1.2661 3.2168 -0.8084 N.2 1 noname -0.2331 15 C8 -0.9955 0.5166 -0.5448 C.2 1 noname 0.0290 16 C9 -0.4278 2.5729 -1.6819 C.2 1 noname 0.0129 17 C10 -0.9353 -0.9125 -0.3564 C.2 1 noname -0.0140 18 C11 -0.2493 1.1742 -1.5811 C.2 1 noname -0.0161 19 C12 -1.1069 -1.4580 0.9502 C.2 1 noname -0.0085 20 C13 -0.7213 -1.7873 -1.4772 C.2 1 noname -0.0332 21 C14 -1.0520 -2.8803 1.0658 C.2 1 noname 0.0326 22 C15 -0.6838 -3.1975 -1.3258 C.2 1 noname 0.0004 23 N5 -0.8566 -3.6539 -0.0583 N.2 1 noname -0.2570 24 N6 -1.0656 -3.5244 2.2363 N.3 1 noname -0.0968 25 C16 -2.2974 -3.9443 2.8788 C.3 1 noname 0.0173 26 C17 0.2172 -3.9948 2.7083 C.3 1 noname 0.0173 27 C18 -2.2299 -5.4255 3.4511 C.3 1 noname 0.0112 28 C19 0.2374 -5.5597 2.6923 C.3 1 noname 0.0112 29 N7 -1.0424 -6.2564 3.0666 N.3 1 noname -0.3037 30 C20 -0.7740 -7.2381 4.1162 C.3 1 noname -0.0132 31 H1 -5.1259 5.8989 5.6976 H 1 noname 0.1404 32 H2 -4.5693 4.2404 5.6976 H 1 noname 0.1404 33 H3 -3.7545 4.6916 3.0111 H 1 noname 0.0656 34 H4 -0.0475 4.8702 5.1739 H 1 noname 0.0639 35 H5 1.0594 3.5563 3.3853 H 1 noname 0.0623 36 H6 -3.7589 3.4882 0.8663 H 1 noname 0.1373 37 H7 -0.2407 2.8101 1.4096 H 1 noname 0.0639 38 H8 0.0867 3.1614 -2.4416 H 1 noname 0.0841 39 H9 0.4182 0.6392 -2.2566 H 1 noname 0.0661 40 H10 -1.2719 -0.8192 1.8179 H 1 noname 0.0663 41 H11 -0.5830 -1.3679 -2.4737 H 1 noname 0.0645 42 H12 -0.5292 -3.8984 -2.1461 H 1 noname 0.0840 43 H13 -2.4025 -3.2667 3.7261 H 1 noname 0.0448 44 H14 -3.0356 -3.9329 2.0769 H 1 noname 0.0448 45 H15 0.9428 -3.6388 1.9769 H 1 noname 0.0448 46 H16 0.2823 -3.6654 3.7453 H 1 noname 0.0448 47 H17 -2.1433 -5.3312 4.5336 H 1 noname 0.0443 48 H18 -3.0746 -5.9599 3.0165 H 1 noname 0.0443 49 H19 0.4093 -5.8476 1.6552 H 1 noname 0.0443 50 H20 0.9449 -5.8592 3.4655 H 1 noname 0.0443 51 H21 -0.8782 -8.2436 3.7086 H 1 noname 0.0394 52 H22 0.2404 -7.1012 4.4908 H 1 noname 0.0394 53 H23 -1.4840 -7.1012 4.9318 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 16 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 22 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1