@MOLECULE 125337 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4905 0.1728 0.8156 O.3 1 noname -0.3443 2 C1 0.1668 0.1110 1.0605 C.2 1 noname 0.0343 3 C2 1.7652 1.4484 0.4303 C.2 1 noname 0.0994 4 C3 -0.3568 1.3820 0.7610 C.2 1 noname 0.0392 5 C4 -0.6218 -1.0025 1.4553 C.2 1 noname 0.0036 6 N1 0.6430 2.1973 0.4188 N.2 1 noname -0.2174 7 C5 3.0938 1.9401 0.0772 C.3 1 noname 0.0796 8 C6 -1.7482 1.6142 0.6985 C.2 1 noname 0.0066 9 C7 -2.0235 -0.8079 1.3463 C.2 1 noname -0.0285 10 C8 -2.5384 0.4423 0.8792 C.2 1 noname -0.0080 11 N2 -3.8124 0.4583 0.4745 N.3 1 noname 0.0103 12 C9 -4.3965 0.4732 -0.7674 C.2 1 noname 0.0623 13 N3 -5.7386 0.6689 -0.5357 N.2 1 noname -0.2489 14 C10 -3.9292 0.2938 -2.1282 C.2 1 noname 0.0096 15 C11 -6.6915 0.6971 -1.5095 C.2 1 noname 0.0085 16 C12 -2.6040 0.0549 -2.6178 C.2 1 noname 0.0827 17 C13 -4.9551 0.3289 -3.1296 C.2 1 noname -0.0056 18 C14 -6.3264 0.5216 -2.8556 C.2 1 noname -0.0424 19 N4 -2.3848 -0.1141 -3.9728 N.2 1 noname -0.2174 20 N5 -1.5115 -0.0333 -1.7972 N.2 1 noname -0.2388 21 C15 -1.1481 -0.3576 -4.4786 C.2 1 noname 0.0964 22 C16 -0.2608 -0.2649 -2.2937 C.2 1 noname 0.0686 23 N6 -0.0829 -0.4293 -3.6364 N.2 1 noname -0.2276 24 N7 -0.9789 -0.5258 -5.7972 N.3 1 noname -0.0771 25 C17 0.8836 -0.3365 -1.3898 C.3 1 noname 0.0696 26 H1 -0.1850 -1.9344 1.8142 H 1 noname 0.0651 27 H2 3.6575 2.1487 0.9865 H 1 noname 0.0317 28 H3 3.6168 1.1846 -0.5092 H 1 noname 0.0317 29 H4 2.9990 2.8540 -0.5092 H 1 noname 0.0317 30 H5 -2.1720 2.6037 0.5271 H 1 noname 0.0663 31 H6 -2.7022 -1.6156 1.6204 H 1 noname 0.0640 32 H7 -4.4548 0.4594 1.2538 H 1 noname 0.1357 33 H8 -7.7290 0.8575 -1.2165 H 1 noname 0.0839 34 H9 -4.6721 0.1998 -4.1742 H 1 noname 0.0631 35 H10 -7.0723 0.5344 -3.6503 H 1 noname 0.0639 36 H11 -1.7827 -0.5892 -6.4055 H 1 noname 0.1273 37 H12 -0.0475 -0.5892 -6.1828 H 1 noname 0.1273 38 H13 0.5334 -0.3146 -0.3578 H 1 noname 0.0312 39 H14 1.4302 -1.2625 -1.5684 H 1 noname 0.0312 40 H15 1.5414 0.5140 -1.5684 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 6 1 9 5 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 2 21 16 20 1 22 17 18 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 5 26 1 30 7 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1