@MOLECULE 125328 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.6304 -0.7945 2.2294 O.2 1 noname -0.2934 2 C1 3.6233 -0.8439 1.4716 C.2 1 noname 0.0199 3 N1 4.0559 0.3392 0.6897 N.3 1 noname -0.0636 4 C2 4.4164 -2.0902 1.3185 C.2 1 noname 0.0056 5 C3 3.0363 1.4034 0.5369 C.3 1 noname 0.0297 6 C4 5.4825 0.7930 0.6272 C.3 1 noname 0.0297 7 C5 4.2885 -3.0571 2.3311 C.2 1 noname 0.0506 8 C6 5.3657 -2.3151 0.2831 C.2 1 noname 0.0371 9 C7 3.2319 1.8650 -0.9461 C.3 1 noname 0.0600 10 C8 5.6155 1.1814 -0.8812 C.3 1 noname 0.0600 11 N2 5.0723 -4.1544 2.2982 N.2 1 noname -0.2341 12 C9 6.2508 -3.4062 0.2709 C.2 1 noname 0.0259 13 O2 4.6328 2.2217 -1.2053 O.3 1 noname -0.3786 14 C10 5.9941 -4.3651 1.3049 C.2 1 noname 0.0770 15 C11 7.3023 -3.4846 -0.7069 C.2 1 noname 0.0828 16 N3 6.5433 -5.6052 1.3036 N.3 1 noname 0.0156 17 N4 8.1325 -4.5778 -0.7386 N.2 1 noname -0.2166 18 N5 7.5442 -2.4590 -1.6026 N.2 1 noname -0.2380 19 C12 5.9600 -6.6555 0.6559 C.2 1 noname -0.0101 20 C13 9.1646 -4.6651 -1.6269 C.2 1 noname 0.0965 21 C14 8.5739 -2.5276 -2.4989 C.2 1 noname 0.0687 22 C15 6.6419 -7.9027 0.7816 C.2 1 noname 0.0078 23 C16 4.7522 -6.5821 -0.1185 C.2 1 noname -0.0264 24 N6 9.3683 -3.6373 -2.4979 N.2 1 noname -0.2269 25 N7 9.9628 -5.7414 -1.6423 N.3 1 noname -0.0771 26 C17 8.8188 -1.4365 -3.4376 C.3 1 noname 0.0696 27 N8 6.0963 -9.0008 0.1291 N.2 1 noname -0.2277 28 C18 4.2174 -7.7139 -0.7735 C.2 1 noname 0.0028 29 C19 4.9364 -8.9240 -0.6222 C.2 1 noname 0.0327 30 O3 4.4762 -10.0382 -1.2299 O.3 1 noname -0.2487 31 C20 5.0386 -10.1347 -2.5302 C.3 1 noname 0.0440 32 H1 2.0582 0.9325 0.6351 H 1 noname 0.0459 33 H2 3.3172 2.2201 1.2019 H 1 noname 0.0459 34 H3 5.5743 1.6924 1.2361 H 1 noname 0.0459 35 H4 6.1171 -0.0697 0.8302 H 1 noname 0.0459 36 H5 3.5753 -2.9550 3.1491 H 1 noname 0.0848 37 H6 5.4178 -1.6115 -0.5478 H 1 noname 0.0640 38 H7 3.0302 1.0069 -1.5873 H 1 noname 0.0580 39 H8 2.6701 2.7894 -1.0800 H 1 noname 0.0580 40 H9 6.5922 1.6443 -1.0226 H 1 noname 0.0580 41 H10 5.3327 0.3131 -1.4764 H 1 noname 0.0580 42 H11 7.4114 -5.7506 1.7990 H 1 noname 0.1358 43 H12 7.5576 -8.0139 1.3621 H 1 noname 0.0857 44 H13 4.2228 -5.6340 -0.2124 H 1 noname 0.0641 45 H14 9.5610 -6.6680 -1.6482 H 1 noname 0.1273 46 H15 10.9661 -5.6260 -1.6482 H 1 noname 0.1273 47 H16 9.0245 -0.5203 -2.8841 H 1 noname 0.0312 48 H17 9.6758 -1.6823 -4.0648 H 1 noname 0.0312 49 H18 7.9390 -1.2925 -4.0648 H 1 noname 0.0312 50 H19 3.3019 -7.6568 -1.3623 H 1 noname 0.0667 51 H20 5.1547 -11.1847 -2.7988 H 1 noname 0.0535 52 H21 4.3795 -9.6468 -3.2483 H 1 noname 0.0535 53 H22 6.0132 -9.6468 -2.5417 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 16 42 1 46 22 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1