@MOLECULE 125360 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.5062 -6.5613 -1.6653 O.2 1 noname -0.2532 2 C1 3.4873 -7.1571 -0.5666 C.2 1 noname 0.1253 3 N1 3.5918 -6.4621 0.5743 N.3 1 noname -0.1043 4 N2 3.3625 -8.4908 -0.5296 N.3 1 noname -0.1258 5 C2 3.7165 -5.1284 0.5374 C.2 1 noname 0.0120 6 C3 3.2581 -9.1858 -1.6705 C.2 1 noname -0.0215 7 N3 4.3416 -4.5364 -0.5452 N.2 1 noname -0.2308 8 C4 3.2060 -4.3551 1.6065 C.2 1 noname -0.0020 9 C5 3.1287 -10.5692 -1.6322 C.2 1 noname -0.0345 10 C6 3.2791 -8.5233 -2.8923 C.2 1 noname -0.0345 11 C7 4.5165 -3.1635 -0.6701 C.2 1 noname 0.0058 12 C8 3.3939 -2.9454 1.4626 C.2 1 noname -0.0292 13 C9 3.0203 -11.2901 -2.8157 C.2 1 noname -0.0540 14 C10 3.1707 -9.2442 -4.0758 C.2 1 noname -0.0540 15 C11 4.0272 -2.3004 0.3726 C.2 1 noname 0.0022 16 C12 3.0413 -10.6276 -4.0375 C.2 1 noname -0.0606 17 N4 4.1816 -0.9403 0.2841 N.3 1 noname 0.0147 18 C13 3.9759 0.3294 0.8560 C.2 1 noname 0.0624 19 N5 4.5434 1.1607 -0.0834 N.2 1 noname -0.2486 20 C14 3.3925 0.9479 2.0387 C.2 1 noname 0.0099 21 C15 4.6061 2.5238 0.0001 C.2 1 noname 0.0086 22 C16 2.7391 0.3922 3.1797 C.2 1 noname 0.0827 23 C17 3.4722 2.3844 2.1012 C.2 1 noname -0.0056 24 C18 4.0631 3.1880 1.1139 C.2 1 noname -0.0421 25 N6 2.2551 1.1889 4.2026 N.2 1 noname -0.2174 26 N7 2.5720 -0.9510 3.2945 N.2 1 noname -0.2388 27 C19 1.6322 0.6674 5.2913 C.2 1 noname 0.0964 28 C20 1.9481 -1.4927 4.3819 C.2 1 noname 0.0686 29 N8 1.4880 -0.6710 5.3640 N.2 1 noname -0.2276 30 N9 1.1732 1.4624 6.2674 N.3 1 noname -0.0771 31 C21 1.7768 -2.9386 4.4896 C.3 1 noname 0.0696 32 H1 3.5765 -6.9435 1.4621 H 1 noname 0.1400 33 H2 3.3473 -8.9722 0.3581 H 1 noname 0.1385 34 H3 2.7110 -4.8063 2.4664 H 1 noname 0.0656 35 H4 3.1122 -11.0887 -0.6741 H 1 noname 0.0639 36 H5 3.3805 -7.4384 -2.9224 H 1 noname 0.0639 37 H6 5.0203 -2.7768 -1.5560 H 1 noname 0.0857 38 H7 3.0192 -2.3019 2.2587 H 1 noname 0.0641 39 H8 2.9188 -12.3750 -2.7856 H 1 noname 0.0623 40 H9 3.1872 -8.7247 -5.0339 H 1 noname 0.0623 41 H10 2.9563 -11.1930 -4.9655 H 1 noname 0.0622 42 H11 4.6616 -0.8198 -0.5964 H 1 noname 0.1358 43 H12 5.0829 3.0740 -0.8111 H 1 noname 0.0839 44 H13 3.0527 2.9038 2.9628 H 1 noname 0.0631 45 H14 4.0986 4.2734 1.2075 H 1 noname 0.0639 46 H15 1.7917 1.7620 7.0075 H 1 noname 0.1273 47 H16 0.2087 1.7620 6.2630 H 1 noname 0.1273 48 H17 1.7430 -3.2232 5.5413 H 1 noname 0.0312 49 H18 0.8459 -3.2314 4.0040 H 1 noname 0.0312 50 H19 2.6135 -3.4408 4.0040 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 2 27 22 26 1 28 23 24 1 29 25 27 1 30 26 28 2 31 27 29 2 32 27 30 1 33 28 31 1 34 28 29 1 35 3 32 1 36 4 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 23 44 1 48 24 45 1 49 30 46 1 50 30 47 1 51 31 48 1 52 31 49 1 53 31 50 1 @SUBSTRUCTURE 1 noname 1