@MOLECULE 50327906 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.1820 0.3951 2.2452 O.2 1 noname -0.2616 2 C1 1.6067 0.9269 1.2713 C.2 1 noname 0.1352 3 N1 1.4768 0.2046 0.1274 N.3 1 noname -0.0854 4 C2 1.1281 2.2403 1.4167 C.2 1 noname 0.0885 5 C3 0.7673 0.7571 -0.9504 C.2 1 noname 0.0839 6 C4 2.0844 -1.1210 0.0992 C.3 1 noname 0.0284 7 N2 0.4439 2.7597 0.3398 N.2 1 noname -0.1872 8 C5 1.3903 2.9555 2.6403 C.2 1 noname -0.0039 9 N3 0.5530 0.0558 -2.1143 N.2 1 noname -0.2176 10 C6 0.2241 2.0888 -0.8237 C.2 1 noname 0.0330 11 C7 1.0334 -2.1956 0.5437 C.3 1 noname -0.0128 12 C8 3.5207 -1.3600 0.7229 C.3 1 noname -0.0128 13 C9 0.8708 4.2837 2.7922 C.2 1 noname 0.0281 14 C10 2.1534 2.4494 3.7621 C.2 1 noname -0.0092 15 C11 -0.1763 0.5808 -3.1518 C.2 1 noname 0.0863 16 C12 -0.5251 2.6153 -1.9043 C.2 1 noname 0.0560 17 C13 1.6266 -3.5947 0.2015 C.3 1 noname 0.0482 18 C14 3.9551 -2.8338 0.4632 C.3 1 noname 0.0482 19 N4 1.1000 4.9756 3.9616 N.2 1 noname -0.2540 20 C15 2.3902 3.1675 4.9731 C.2 1 noname -0.0243 21 N5 -0.6983 1.8430 -3.0187 N.2 1 noname -0.2407 22 N6 -0.3749 -0.1255 -4.2730 N.3 1 noname -0.0799 23 C16 -1.1006 3.9550 -1.8294 C.3 1 noname 0.0478 24 O2 2.9271 -3.7834 0.8352 O.3 1 noname -0.3811 25 C17 1.8175 4.4718 5.0262 C.2 1 noname 0.0133 26 C18 1.9931 5.2863 6.2251 C.3 1 noname 0.0331 27 H1 2.3009 -1.1329 -0.9690 H 1 noname 0.0478 28 H2 0.9501 -2.1389 1.6290 H 1 noname 0.0306 29 H3 0.1485 -2.0612 -0.0785 H 1 noname 0.0306 30 H4 4.2183 -0.7292 0.1721 H 1 noname 0.0306 31 H5 3.4233 -1.2509 1.8030 H 1 noname 0.0306 32 H6 0.2937 4.7740 2.0082 H 1 noname 0.0846 33 H7 2.5828 1.4503 3.6892 H 1 noname 0.0630 34 H8 0.9774 -4.3464 0.6505 H 1 noname 0.0566 35 H9 1.8244 -3.6154 -0.8702 H 1 noname 0.0566 36 H10 4.0709 -2.9565 -0.6137 H 1 noname 0.0566 37 H11 4.7898 -3.0517 1.1294 H 1 noname 0.0566 38 H12 2.9671 2.7497 5.7982 H 1 noname 0.0641 39 H13 -1.3111 -0.3917 -4.5430 H 1 noname 0.1273 40 H14 0.4115 -0.3917 -4.8481 H 1 noname 0.1273 41 H15 -1.2230 4.2399 -0.7844 H 1 noname 0.0296 42 H16 -0.4365 4.6639 -2.3239 H 1 noname 0.0296 43 H17 -2.0720 3.9614 -2.3239 H 1 noname 0.0296 44 H18 2.1198 4.6361 7.0907 H 1 noname 0.0295 45 H19 2.8758 5.9154 6.1109 H 1 noname 0.0295 46 H20 1.1146 5.9154 6.3688 H 1 noname 0.0295 @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 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 17 24 1 26 18 24 1 27 19 25 2 28 20 25 1 29 25 26 1 30 6 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 23 43 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1