@MOLECULE 172205 50 52 1 SMALL USER_CHARGES @ATOM 1 N1 3.3605 4.7132 -1.4591 N.1 1 noname -0.1923 2 C1 2.5294 4.3746 -0.7432 C.1 1 noname 0.0683 3 C2 1.5434 3.9730 0.1062 C.3 1 noname 0.0766 4 C3 1.6924 2.5477 0.3855 C.2 1 noname -0.0416 5 C4 1.6435 4.7620 1.4132 C.3 1 noname -0.0426 6 C5 0.1796 4.2263 -0.5393 C.3 1 noname -0.0426 7 C6 2.4991 2.1553 1.4990 C.2 1 noname -0.0461 8 C7 1.0277 1.6207 -0.4638 C.2 1 noname -0.0461 9 C8 2.6298 0.7467 1.7527 C.2 1 noname -0.0409 10 C9 1.1888 0.2431 -0.1706 C.2 1 noname -0.0409 11 C10 1.9834 -0.2648 0.9327 C.2 1 noname -0.0385 12 C11 2.1069 -1.7289 1.1796 C.2 1 noname -0.0056 13 C12 1.4679 -2.7740 0.3733 C.2 1 noname 0.0122 14 C13 2.9123 -2.1889 2.2950 C.2 1 noname -0.0226 15 C14 0.7101 -2.5616 -0.6622 C.1 1 noname -0.0196 16 C15 1.6217 -4.1585 0.6553 C.2 1 noname 0.0213 17 C16 3.0396 -3.5763 2.5430 C.2 1 noname -0.0096 18 C17 0.0434 -2.2122 -1.5915 C.1 1 noname -0.0287 19 N2 2.4026 -4.4801 1.7296 N.2 1 noname -0.2606 20 C18 0.9787 -5.1843 -0.1608 C.3 1 noname 0.0440 21 C19 -0.6380 -1.7075 -2.5636 C.2 1 noname -0.0258 22 C20 2.0466 -6.0948 -0.7703 C.3 1 noname -0.0597 23 C21 -0.0314 -1.5000 -3.8315 C.2 1 noname 0.0129 24 C22 -2.0283 -1.4117 -2.3971 C.2 1 noname -0.0244 25 N3 -0.8416 -1.0854 -4.8633 N.2 1 noname -0.2633 26 C23 -2.8499 -0.9814 -3.4808 C.2 1 noname -0.0315 27 C24 -2.1962 -0.8410 -4.7316 C.2 1 noname 0.0172 28 N4 -2.9042 -0.4647 -5.8053 N.3 1 noname -0.1209 29 H1 1.7077 4.0689 2.2520 H 1 noname 0.0250 30 H2 2.5344 5.3896 1.3915 H 1 noname 0.0250 31 H3 0.7596 5.3896 1.5273 H 1 noname 0.0250 32 H4 -0.5705 4.3657 0.2391 H 1 noname 0.0250 33 H5 0.2315 5.1219 -1.1585 H 1 noname 0.0250 34 H6 -0.0937 3.3719 -1.1585 H 1 noname 0.0250 35 H7 2.9926 2.8973 2.1267 H 1 noname 0.0626 36 H8 0.4195 1.9525 -1.3053 H 1 noname 0.0626 37 H9 3.2420 0.4339 2.5986 H 1 noname 0.0629 38 H10 0.6762 -0.4607 -0.8263 H 1 noname 0.0629 39 H11 3.4258 -1.4867 2.9517 H 1 noname 0.0645 40 H12 3.6371 -3.9543 3.3726 H 1 noname 0.0839 41 H13 0.3860 -5.7869 0.5274 H 1 noname 0.0329 42 H14 0.4917 -4.6543 -0.9794 H 1 noname 0.0329 43 H15 2.6117 -6.5766 0.0276 H 1 noname 0.0234 44 H16 1.5670 -6.8555 -1.3863 H 1 noname 0.0234 45 H17 2.7219 -5.5010 -1.3863 H 1 noname 0.0234 46 H18 1.0328 -1.6555 -4.0089 H 1 noname 0.0853 47 H19 -2.4775 -1.5180 -1.4097 H 1 noname 0.0637 48 H20 -3.9129 -0.7726 -3.3603 H 1 noname 0.0656 49 H21 -3.9012 -0.3228 -5.7284 H 1 noname 0.1257 50 H22 -2.4408 -0.3228 -6.6914 H 1 noname 0.1257 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 14 39 1 42 17 40 1 43 20 41 1 44 20 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 26 48 1 51 28 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1