@MOLECULE 172258 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.9697 7.1381 6.9265 O.2 1 noname -0.2843 2 C1 5.4710 7.5924 5.8754 C.2 1 noname 0.0427 3 N1 5.2390 9.0072 5.4854 N.3 1 noname -0.0587 4 C2 6.2977 6.7287 5.0121 C.2 1 noname 0.0451 5 C3 4.0019 9.6536 5.9957 C.3 1 noname 0.0061 6 C4 6.1266 9.8175 4.5938 C.3 1 noname 0.0061 7 N2 6.3350 6.9146 3.6482 N.2 1 noname -0.2121 8 C5 7.0867 5.7437 5.6570 C.2 1 noname 0.0165 9 C6 3.1281 10.1308 4.8007 C.3 1 noname -0.0398 10 C7 5.3246 10.2861 3.3424 C.3 1 noname -0.0398 11 C8 7.1916 6.2269 2.8269 C.2 1 noname 0.0231 12 C9 7.9713 5.0409 4.8069 C.2 1 noname -0.0140 13 C10 3.9564 10.9188 3.7388 C.3 1 noname -0.0508 14 C11 8.1006 5.2512 3.4008 C.2 1 noname 0.0054 15 C12 9.1274 4.5075 2.6433 C.2 1 noname -0.0046 16 C13 9.8190 3.3014 3.1063 C.2 1 noname 0.0151 17 C14 9.4696 5.0437 1.3528 C.2 1 noname -0.0191 18 C15 9.6952 2.6478 4.2598 C.1 1 noname -0.0193 19 C16 10.7688 2.6842 2.2614 C.2 1 noname 0.0208 20 C17 10.4322 4.3889 0.5510 C.2 1 noname -0.0090 21 C18 9.6207 2.0289 5.2942 C.1 1 noname -0.0287 22 N3 11.0208 3.2513 1.0421 N.2 1 noname -0.2580 23 C19 11.4644 1.4706 2.6796 C.3 1 noname 0.0382 24 C20 9.5247 1.3597 6.4389 C.2 1 noname -0.0258 25 C21 8.8676 1.9547 7.5609 C.2 1 noname 0.0129 26 C22 10.0652 0.0383 6.5780 C.2 1 noname -0.0244 27 N4 8.7914 1.2148 8.7253 N.2 1 noname -0.2633 28 C23 9.9747 -0.7069 7.7903 C.2 1 noname -0.0315 29 C24 9.3091 -0.0572 8.8678 C.2 1 noname 0.0172 30 N5 9.1827 -0.6914 10.0414 N.3 1 noname -0.1209 31 H1 3.4481 8.8716 6.5151 H 1 noname 0.0435 32 H2 4.3295 10.5410 6.5372 H 1 noname 0.0435 33 H3 6.3933 10.7078 5.1631 H 1 noname 0.0435 34 H4 6.9056 9.1385 4.2471 H 1 noname 0.0435 35 H5 7.0183 5.5420 6.7260 H 1 noname 0.0647 36 H6 2.7764 9.2269 4.3033 H 1 noname 0.0280 37 H7 2.4107 10.8394 5.2147 H 1 noname 0.0280 38 H8 5.9098 11.0840 2.8852 H 1 noname 0.0280 39 H9 5.0921 9.3860 2.7733 H 1 noname 0.0280 40 H10 7.1516 6.4471 1.7602 H 1 noname 0.0846 41 H11 8.6002 4.2805 5.2700 H 1 noname 0.0630 42 H12 3.3549 10.9010 2.8299 H 1 noname 0.0267 43 H13 4.2030 11.8701 4.2104 H 1 noname 0.0267 44 H14 8.9963 5.9521 0.9801 H 1 noname 0.0645 45 H15 10.7174 4.7568 -0.4346 H 1 noname 0.0839 46 H16 11.4912 1.4239 3.7682 H 1 noname 0.0296 47 H17 10.9386 0.5983 2.2913 H 1 noname 0.0296 48 H18 12.4828 1.4835 2.2913 H 1 noname 0.0296 49 H19 8.4327 2.9537 7.5290 H 1 noname 0.0853 50 H20 10.5665 -0.4193 5.7251 H 1 noname 0.0637 51 H21 10.3885 -1.7106 7.8874 H 1 noname 0.0656 52 H22 10.0047 -0.9304 10.5774 H 1 noname 0.1257 53 H23 8.2654 -0.9304 10.3900 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 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 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 17 44 1 48 20 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 26 50 1 54 28 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1