@MOLECULE 109374111 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6941 0.2383 0.8074 O.3 1 noname -0.2585 2 O2 -2.1814 2.9777 0.3420 O.2 1 noname -0.2520 3 O3 -8.1879 -2.2006 0.4111 O.3 1 noname -0.2237 4 O4 -7.5314 -1.2599 2.1579 O.2 1 noname -0.2542 5 O5 -4.6717 -5.9029 1.3200 O.3 1 noname -0.2256 6 O6 -3.9078 -5.5370 -0.6062 O.2 1 noname -0.2566 7 N1 0.7066 2.0819 0.2111 N.3 1 noname 0.0092 8 N2 -1.1718 -0.9075 0.1958 N.3 1 noname 0.0821 9 N3 1.6793 1.2300 0.1210 N.2 1 noname -0.2894 10 N4 -2.7204 0.7963 0.3602 N.2 1 noname -0.1548 11 N5 -7.2511 -1.7675 1.1524 N.2 1 noname -0.1948 12 N6 -4.2363 -5.1004 0.4221 N.2 1 noname -0.2082 13 C1 -0.1830 0.0290 0.1607 C.2 1 noname 0.0595 14 C2 1.1932 -0.0351 0.0959 C.2 1 noname 0.0449 15 C3 -0.4594 1.3921 0.2301 C.2 1 noname -0.0286 16 C4 1.9751 -1.2683 0.0219 C.3 1 noname 0.0521 17 C5 -2.4814 -0.5347 0.3417 C.2 1 noname 0.0314 18 C6 2.8165 -1.4965 1.2742 C.3 1 noname -0.0505 19 C7 -3.6111 -1.4261 0.5000 C.2 1 noname 0.0257 20 C8 -1.8083 1.7816 0.3103 C.2 1 noname 0.1190 21 C9 -4.9884 -0.9895 0.7213 C.2 1 noname 0.0607 22 C10 0.8905 3.4805 0.2898 C.3 1 noname -0.0274 23 C11 -3.3246 -2.8349 0.4424 C.2 1 noname 0.0154 24 C12 3.6052 -2.7994 1.1283 C.3 1 noname -0.0650 25 C13 -5.9767 -1.9909 0.8729 C.2 1 noname 0.0639 26 C14 -4.3580 -3.7857 0.5544 C.2 1 noname 0.0253 27 C15 -5.6625 -3.3439 0.7736 C.2 1 noname 0.0492 28 C16 -5.3672 1.6316 0.8067 C.3 1 noname 0.0507 29 C17 -6.6494 2.4563 0.9352 C.3 1 noname -0.0410 30 H1 1.3048 -2.1153 -0.1248 H 1 noname 0.0332 31 H2 2.6946 -1.2085 -0.7947 H 1 noname 0.0332 32 H3 -0.9044 -1.8333 0.1293 H 1 noname 0.0653 33 H4 2.1628 -1.5630 2.1439 H 1 noname 0.0267 34 H5 3.5092 -0.6649 1.4030 H 1 noname 0.0267 35 H6 1.4124 3.8291 -0.6014 H 1 noname 0.0453 36 H7 -0.0804 3.9713 0.3577 H 1 noname 0.0453 37 H8 1.4813 3.7200 1.1739 H 1 noname 0.0453 38 H9 -2.3641 -3.2030 0.3222 H 1 noname 0.0664 39 H10 4.2063 -2.9624 2.0228 H 1 noname 0.0230 40 H11 2.9125 -3.6310 0.9995 H 1 noname 0.0230 41 H12 4.2589 -2.7329 0.2585 H 1 noname 0.0230 42 H13 -6.4046 -4.0345 0.8617 H 1 noname 0.0691 43 H14 -4.8633 1.8861 -0.1257 H 1 noname 0.0569 44 H15 -4.7086 1.8507 1.6472 H 1 noname 0.0569 45 H16 -6.4005 3.5175 0.9346 H 1 noname 0.0254 46 H17 -7.3081 2.2372 0.0948 H 1 noname 0.0254 47 H18 -7.1533 2.2018 1.8676 H 1 noname 0.0254 48 H19 -8.9892 -1.6520 0.5433 H 1 noname 0.2597 49 H20 -4.2444 -6.7781 1.2109 H 1 noname 0.2597 50 H21 -7.2180 -0.9214 0.7558 H 1 noname 0.2776 51 H22 -3.3462 -5.0981 0.7084 H 1 noname 0.2774 @BOND 1 1 21 1 2 1 28 1 3 2 20 2 4 3 11 1 5 3 48 1 6 4 11 2 7 5 12 1 8 5 49 1 9 6 12 2 10 7 9 1 11 7 15 1 12 7 22 1 13 8 13 1 14 8 17 1 15 8 32 1 16 9 14 2 17 10 17 2 18 10 20 1 19 11 25 1 20 11 50 1 21 12 26 1 22 12 51 1 23 13 14 1 24 13 15 2 25 14 16 1 26 15 20 1 27 16 18 1 28 16 30 1 29 16 31 1 30 17 19 1 31 18 24 1 32 18 33 1 33 18 34 1 34 19 21 2 35 19 23 1 36 21 25 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 26 2 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 25 27 2 46 26 27 1 47 27 42 1 48 28 29 1 49 28 43 1 50 28 44 1 51 29 45 1 52 29 46 1 53 29 47 1 @SUBSTRUCTURE 1 noname 1