@MOLECULE 172200 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.0856 4.7177 0.0143 O.2 1 noname -0.2954 2 C1 2.1840 3.4784 0.1442 C.2 1 noname 0.0135 3 N1 3.3937 2.9048 0.2027 N.3 1 noname -0.0723 4 C2 1.0387 2.6952 0.2278 C.2 1 noname -0.0079 5 C3 4.4843 3.4887 -0.4739 C.3 1 noname -0.0057 6 C4 3.5759 1.7173 0.9408 C.3 1 noname -0.0057 7 C5 1.1930 1.2814 0.3758 C.2 1 noname -0.0128 8 C6 -0.2266 3.3411 0.1617 C.2 1 noname -0.0128 9 C7 -0.0064 0.4940 0.4600 C.2 1 noname -0.0296 10 C8 -1.3784 2.5195 0.2494 C.2 1 noname -0.0296 11 C9 -1.3370 1.0766 0.4006 C.2 1 noname -0.0230 12 C10 -2.5915 0.2774 0.4861 C.2 1 noname -0.0058 13 C11 -3.9475 0.8331 0.4307 C.2 1 noname 0.0118 14 C12 -2.4997 -1.1625 0.6369 C.2 1 noname -0.0222 15 C13 -4.2340 2.0951 0.2999 C.1 1 noname -0.0199 16 C14 -5.1108 0.0211 0.5163 C.2 1 noname 0.0201 17 C15 -3.6819 -1.9358 0.7196 C.2 1 noname -0.0098 18 C16 -4.3409 3.2793 0.1714 C.1 1 noname -0.0287 19 N2 -4.9085 -1.3230 0.6568 N.2 1 noname -0.2609 20 C17 -6.4527 0.5935 0.4573 C.3 1 noname 0.0381 21 C18 -4.3198 4.5606 0.0238 C.2 1 noname -0.0258 22 C19 -4.3405 5.1322 -1.2768 C.2 1 noname 0.0129 23 C20 -4.3415 5.4221 1.1663 C.2 1 noname -0.0244 24 N3 -4.4517 6.5005 -1.3678 N.2 1 noname -0.2633 25 C21 -4.4558 6.8390 1.0490 C.2 1 noname -0.0315 26 C22 -4.5221 7.3443 -0.2746 C.2 1 noname 0.0172 27 N4 -4.6555 8.6634 -0.4693 N.3 1 noname -0.1209 28 H1 5.2000 3.8719 0.2534 H 1 noname 0.0399 29 H2 4.9680 2.7382 -1.0990 H 1 noname 0.0399 30 H3 4.1279 4.3074 -1.0990 H 1 noname 0.0399 31 H4 3.5412 1.9431 2.0066 H 1 noname 0.0399 32 H5 2.7839 1.0105 0.6933 H 1 noname 0.0399 33 H6 4.5433 1.2804 0.6933 H 1 noname 0.0399 34 H7 2.1813 0.8241 0.4224 H 1 noname 0.0630 35 H8 -0.3101 4.4220 0.0485 H 1 noname 0.0630 36 H9 0.0970 -0.5852 0.5730 H 1 noname 0.0629 37 H10 -2.3441 3.0224 0.1980 H 1 noname 0.0629 38 H11 -1.5349 -1.6672 0.6884 H 1 noname 0.0645 39 H12 -3.6471 -3.0193 0.8333 H 1 noname 0.0839 40 H13 -6.8248 0.7522 1.4694 H 1 noname 0.0296 41 H14 -6.4183 1.5464 -0.0708 H 1 noname 0.0296 42 H15 -7.1167 -0.0908 -0.0708 H 1 noname 0.0296 43 H16 -4.2725 4.5338 -2.1853 H 1 noname 0.0853 44 H17 -4.2684 4.9834 2.1614 H 1 noname 0.0637 45 H18 -4.4904 7.4958 1.9182 H 1 noname 0.0656 46 H19 -3.8355 9.2485 -0.5427 H 1 noname 0.1257 47 H20 -5.5760 9.0725 -0.5427 H 1 noname 0.1257 @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 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 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 14 38 1 41 17 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 22 43 1 46 23 44 1 47 25 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1