@MOLECULE DB04791 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2906 -1.3287 -1.4750 O.3 1 noname -0.3696 2 C1 0.0845 -1.0574 -1.2557 C.3 1 noname 0.1154 3 C2 -1.6569 -1.8765 -0.2101 C.3 1 noname 0.0768 4 C3 0.1462 -0.3442 0.0627 C.3 1 noname 0.1154 5 C4 0.6119 0.0186 -2.2013 C.3 1 noname 0.1163 6 C5 -0.9301 -1.0624 0.8695 C.3 1 noname 0.1163 7 O2 -0.2037 1.0144 -0.2247 O.3 1 noname -0.3696 8 O3 2.0128 -0.1430 -2.3680 O.3 1 noname -0.2683 9 C6 0.3322 1.3485 -1.5070 C.3 1 noname 0.0768 10 O4 -1.8230 -0.1072 1.4233 O.3 1 noname -0.2683 11 C7 2.4792 0.8086 -3.2043 C.2 1 noname 0.0044 12 C8 -1.1838 0.6088 2.3726 C.2 1 noname 0.0088 13 C9 3.8319 0.8532 -3.5210 C.2 1 noname -0.0208 14 C10 1.6067 1.7438 -3.7487 C.2 1 noname -0.0208 15 C11 -1.8591 1.6106 3.0601 C.2 1 noname -0.0067 16 C12 0.1496 0.3443 2.6627 C.2 1 noname -0.0266 17 C13 4.3121 1.8330 -4.3822 C.2 1 noname -0.0261 18 C14 2.0869 2.7235 -4.6098 C.2 1 noname -0.0261 19 C15 -1.2010 2.3478 4.0376 C.2 1 noname -0.0163 20 C16 0.8077 1.0815 3.6402 C.2 1 noname -0.0431 21 C17 3.4396 2.7681 -4.9265 C.2 1 noname -0.0368 22 C18 -1.8617 3.3279 4.7102 C.2 1 noname -0.0747 23 C19 0.1325 2.0832 4.3276 C.2 1 noname -0.0478 24 C20 3.9095 3.7268 -5.7690 C.2 1 noname -0.0795 25 N1 -1.2580 4.0042 5.6068 N.2 1 noname -0.2743 26 N2 -3.1183 3.5773 4.4368 N.3 1 noname -0.1371 27 N3 3.1092 4.5846 -6.2684 N.2 1 noname -0.2748 28 N4 5.1843 3.7688 -6.0676 N.3 1 noname -0.1375 29 H1 0.5837 -2.0215 -1.3531 H 1 noname 0.0660 30 H2 -2.7285 -1.7053 -0.1074 H 1 noname 0.0595 31 H3 -1.2638 -2.8931 -0.1977 H 1 noname 0.0595 32 H4 1.1056 -0.2971 0.5778 H 1 noname 0.0660 33 H5 0.2051 -0.0447 -3.2106 H 1 noname 0.0661 34 H6 -0.5767 -1.6212 1.7360 H 1 noname 0.0661 35 H7 1.2820 1.8510 -1.3241 H 1 noname 0.0595 36 H8 -0.4610 1.8631 -2.0493 H 1 noname 0.0595 37 H9 4.5160 0.1198 -3.0942 H 1 noname 0.0650 38 H10 0.5459 1.7088 -3.5003 H 1 noname 0.0650 39 H11 -2.9047 1.8180 2.8326 H 1 noname 0.0657 40 H12 0.6791 -0.4413 2.1236 H 1 noname 0.0650 41 H13 5.3728 1.8680 -4.6305 H 1 noname 0.0631 42 H14 1.4027 3.4569 -5.0367 H 1 noname 0.0631 43 H15 1.8534 0.8740 3.8677 H 1 noname 0.0623 44 H16 0.6485 2.6613 5.0941 H 1 noname 0.0630 45 H17 -1.5445 3.6832 6.5205 H 1 noname 0.1888 46 H18 -3.4325 4.5314 4.3314 H 1 noname 0.1257 47 H19 -3.7730 2.8154 4.3314 H 1 noname 0.1257 48 H20 2.6435 5.0838 -5.5241 H 1 noname 0.1888 49 H21 5.7046 2.9108 -6.1826 H 1 noname 0.1257 50 H22 5.6469 4.6592 -6.1826 H 1 noname 0.1257 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 5 9 1 10 6 10 1 11 7 9 1 12 8 11 1 13 10 12 1 14 11 13 2 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 17 21 2 23 18 21 1 24 19 22 1 25 19 23 2 26 20 23 1 27 21 24 1 28 22 25 2 29 22 26 1 30 24 27 2 31 24 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 9 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1