@MOLECULE 118953 43 47 1 SMALL USER_CHARGES @ATOM 1 N1 1.4405 0.0133 0.0044 N.2 1 noname -0.2638 2 C1 2.1555 1.1838 -0.0722 C.2 1 noname 0.0199 3 C2 0.0718 -0.0269 0.0996 C.2 1 noname 0.0266 4 N2 3.4909 1.1458 -0.1763 N.3 1 noname -0.1198 5 C3 1.4831 2.4331 -0.0415 C.2 1 noname -0.0430 6 C4 -0.6390 1.2335 0.1251 C.2 1 noname -0.0381 7 C5 -0.6051 -1.2751 0.1405 C.2 1 noname -0.0113 8 C6 0.0715 2.4516 0.0644 C.2 1 noname -0.0349 9 C7 -2.0430 1.2629 0.1571 C.2 1 noname -0.0325 10 C8 -2.0206 -1.1914 0.1580 C.2 1 noname -0.0359 11 C9 -2.7886 0.0505 0.1412 C.2 1 noname -0.0385 12 C10 -4.2554 0.1566 0.0713 C.2 1 noname -0.0370 13 C11 -4.9588 -1.0653 -0.0052 C.2 1 noname -0.0222 14 C12 -5.0731 1.3501 0.0501 C.2 1 noname -0.0360 15 C13 -6.3532 -1.2210 -0.0876 C.2 1 noname 0.0102 16 C14 -6.4977 1.3232 -0.0319 C.2 1 noname -0.0104 17 C15 -7.0996 0.0226 -0.0946 C.2 1 noname 0.0344 18 C16 -6.9939 -2.5262 -0.1535 C.2 1 noname -0.0129 19 N3 -8.4611 -0.0680 -0.1609 N.2 1 noname -0.2478 20 C17 -6.2977 -3.8689 -0.1545 C.2 1 noname -0.0200 21 C18 -8.4268 -2.4575 -0.2188 C.2 1 noname -0.0198 22 C19 -9.1527 -1.2455 -0.2218 C.2 1 noname -0.0028 23 C20 -7.0145 -5.1350 -0.2192 C.2 1 noname -0.0115 24 C21 -4.8487 -3.9663 -0.0897 C.2 1 noname -0.0115 25 C22 -6.3173 -6.3894 -0.2178 C.2 1 noname 0.0016 26 C23 -4.1549 -5.2100 -0.0876 C.2 1 noname 0.0016 27 N4 -4.9347 -6.3450 -0.1520 N.2 1 noname -0.2520 28 H1 3.9693 0.2571 -0.2155 H 1 noname 0.1257 29 H2 4.0191 2.0058 -0.2155 H 1 noname 0.1257 30 H3 2.0435 3.3663 -0.0985 H 1 noname 0.0656 31 H4 -0.0766 -2.2283 0.1573 H 1 noname 0.0645 32 H5 -0.4659 3.3993 0.0990 H 1 noname 0.0630 33 H6 -2.5533 2.2253 0.1944 H 1 noname 0.0636 34 H7 -2.5522 -2.1426 0.1862 H 1 noname 0.0629 35 H8 -4.3660 -1.9800 -0.0001 H 1 noname 0.0636 36 H9 -4.5883 2.3251 0.0986 H 1 noname 0.0629 37 H10 -7.0890 2.2388 -0.0458 H 1 noname 0.0645 38 H11 -8.9996 -3.3835 -0.2692 H 1 noname 0.0645 39 H12 -10.2412 -1.2190 -0.2709 H 1 noname 0.0839 40 H13 -8.1032 -5.1439 -0.2701 H 1 noname 0.0645 41 H14 -4.2497 -3.0570 -0.0400 H 1 noname 0.0645 42 H15 -6.8256 -7.3525 -0.2655 H 1 noname 0.0839 43 H16 -3.0690 -5.2901 -0.0385 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 5 8 2 8 6 9 2 9 6 8 1 10 7 10 1 11 9 11 1 12 10 11 2 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 1 19 15 18 2 20 16 17 1 21 17 19 2 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 20 24 1 27 21 22 2 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 7 31 1 36 8 32 1 37 9 33 1 38 10 34 1 39 13 35 1 40 14 36 1 41 16 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1