@MOLECULE 174303 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.8708 3.5473 -1.0051 O.3 1 noname -0.3783 2 C1 3.7796 3.8192 -0.0792 C.3 1 noname 0.0625 3 C2 4.5165 2.8312 -2.2300 C.3 1 noname 0.0600 4 C3 3.0654 2.4930 0.3384 C.3 1 noname 0.0380 5 C4 3.5121 1.6569 -2.0118 C.3 1 noname 0.0299 6 N1 3.4293 1.3988 -0.5880 N.3 1 noname -0.0528 7 C5 3.3730 2.3322 1.8456 C.3 1 noname -0.0468 8 C6 3.7674 0.1256 -0.2076 C.2 1 noname 0.0954 9 N2 4.9046 -0.4822 -0.6391 N.2 1 noname -0.2298 10 N3 2.9549 -0.5550 0.6303 N.2 1 noname -0.2364 11 C7 5.2517 -1.7081 -0.1834 C.2 1 noname 0.0532 12 C8 3.2193 -1.7990 1.0990 C.2 1 noname 0.0576 13 N4 6.4162 -2.2676 -0.5866 N.2 1 noname -0.1960 14 C9 4.4334 -2.4255 0.7353 C.2 1 noname -0.0056 15 N5 2.2683 -2.3018 1.9392 N.3 1 noname -0.0852 16 C10 6.8587 -3.4862 -0.1492 C.2 1 noname 0.0332 17 C11 4.8799 -3.6762 1.2509 C.2 1 noname -0.0115 18 C12 2.3562 -2.2508 3.4051 C.3 1 noname 0.0365 19 C13 1.0866 -2.8092 1.2730 C.3 1 noname 0.0284 20 C14 7.9995 -3.9211 -0.8489 C.2 1 noname 0.0216 21 C15 6.1094 -4.2241 0.8179 C.2 1 noname -0.0026 22 C16 0.9652 -1.9848 4.0710 C.3 1 noname 0.0625 23 C17 3.3558 -1.2767 4.0743 C.3 1 noname -0.0469 24 C18 -0.1741 -2.0793 1.8376 C.3 1 noname 0.0599 25 C19 9.1334 -3.1441 -1.1225 C.2 1 noname 0.0345 26 C20 8.0959 -5.0882 -1.6051 C.2 1 noname -0.0499 27 O2 -0.0565 -1.4763 3.1634 O.3 1 noname -0.3783 28 N6 9.7677 -3.7951 -2.1196 N.2 1 noname -0.2915 29 N7 9.1662 -4.9135 -2.3980 N.3 1 noname -0.0110 30 C21 9.5806 -5.8194 -3.3959 C.3 1 noname -0.0357 31 H1 4.2546 4.2348 0.8094 H 1 noname 0.0582 32 H2 3.0655 4.4171 -0.6456 H 1 noname 0.0582 33 H3 4.0094 3.5749 -2.8447 H 1 noname 0.0580 34 H4 5.4538 2.3906 -2.5700 H 1 noname 0.0580 35 H5 1.9843 2.4373 0.2110 H 1 noname 0.0493 36 H6 2.5200 1.9946 -2.3114 H 1 noname 0.0459 37 H7 3.9375 0.7558 -2.4535 H 1 noname 0.0459 38 H8 3.4239 1.2724 2.0950 H 1 noname 0.0247 39 H9 4.3280 2.8055 2.0740 H 1 noname 0.0247 40 H10 2.5839 2.8055 2.4299 H 1 noname 0.0247 41 H11 4.2775 -4.2169 1.9808 H 1 noname 0.0632 42 H12 2.7617 -3.2565 3.5159 H 1 noname 0.0492 43 H13 1.1995 -2.5297 0.2256 H 1 noname 0.0459 44 H14 1.0231 -3.8608 1.5527 H 1 noname 0.0459 45 H15 6.4648 -5.1757 1.2133 H 1 noname 0.0645 46 H16 0.5780 -2.9500 4.3975 H 1 noname 0.0582 47 H17 1.1061 -1.1813 4.7940 H 1 noname 0.0582 48 H18 3.2722 -1.3581 5.1580 H 1 noname 0.0247 49 H19 4.3707 -1.5304 3.7681 H 1 noname 0.0247 50 H20 3.1284 -0.2556 3.7681 H 1 noname 0.0247 51 H21 -0.3583 -1.2283 1.1819 H 1 noname 0.0580 52 H22 -0.9410 -2.8429 1.9680 H 1 noname 0.0580 53 H23 9.4582 -2.2160 -0.6522 H 1 noname 0.0863 54 H24 7.4558 -5.9701 -1.5809 H 1 noname 0.0816 55 H25 9.4342 -6.8404 -3.0432 H 1 noname 0.0453 56 H26 8.9921 -5.6591 -4.2992 H 1 noname 0.0453 57 H27 10.6360 -5.6591 -3.6165 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 1 28 20 26 2 29 22 27 1 30 24 27 1 31 25 28 2 32 26 29 1 33 28 29 1 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 30 55 1 60 30 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1