@MOLECULE 50400356 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.8382 1.1183 -10.8345 O.2 1 noname -0.2747 2 C1 4.4441 0.9389 -9.6619 C.2 1 noname 0.0382 3 N1 5.2166 1.3090 -8.6314 N.3 1 noname -0.1344 4 N2 3.2492 0.3764 -9.4354 N.3 1 noname -0.0587 5 C2 4.7942 1.1166 -7.3744 C.2 1 noname -0.0037 6 C3 2.7215 -0.5527 -10.3554 C.3 1 noname 0.0011 7 C4 3.3883 1.1489 -7.1104 C.2 1 noname -0.0223 8 C5 5.7654 0.8877 -6.3530 C.2 1 noname -0.0223 9 C6 1.3570 -1.0392 -9.8632 C.3 1 noname -0.0521 10 C7 2.9401 0.9381 -5.7758 C.2 1 noname -0.0122 11 C8 5.3019 0.6779 -5.0205 C.2 1 noname -0.0122 12 C9 3.8848 0.6965 -4.7261 C.2 1 noname -0.0185 13 C10 3.3884 0.4808 -3.4109 C.2 1 noname 0.0726 14 N3 4.2862 0.1997 -2.4436 N.2 1 noname -0.2295 15 N4 2.0705 0.5431 -3.0322 N.2 1 noname -0.2466 16 C11 3.9643 0.0248 -1.1441 C.2 1 noname 0.0536 17 C12 1.6884 0.3585 -1.7424 C.2 1 noname 0.0331 18 N5 4.9992 -0.1121 -0.3371 N.3 1 noname -0.0900 19 C13 2.6206 0.1097 -0.7475 C.2 1 noname 0.0063 20 C14 0.3478 0.3803 -1.1863 C.3 1 noname 0.0388 21 C15 5.4851 -1.4280 -0.0240 C.3 1 noname 0.0281 22 C16 5.7348 1.0963 -0.0959 C.3 1 noname 0.0281 23 C17 1.9776 -0.0007 0.5519 C.3 1 noname 0.0260 24 N6 0.5880 0.4393 0.2744 N.3 1 noname -0.3068 25 C18 7.0509 -1.4661 0.1046 C.3 1 noname 0.0599 26 C19 7.1378 0.9196 -0.7591 C.3 1 noname 0.0599 27 O2 7.7707 -0.3930 -0.5835 O.3 1 noname -0.3786 28 H1 6.1173 1.7329 -8.8022 H 1 noname 0.1384 29 H2 2.7595 0.6454 -8.5940 H 1 noname 0.1323 30 H3 2.5698 0.0086 -11.2774 H 1 noname 0.0430 31 H4 3.4098 -1.3978 -10.3389 H 1 noname 0.0430 32 H5 2.6717 1.3308 -7.9114 H 1 noname 0.0639 33 H6 6.8305 0.8734 -6.5840 H 1 noname 0.0639 34 H7 1.3444 -1.0437 -8.7733 H 1 noname 0.0243 35 H8 0.5784 -0.3719 -10.2328 H 1 noname 0.0243 36 H9 1.1761 -2.0485 -10.2328 H 1 noname 0.0243 37 H10 1.8725 0.9616 -5.5573 H 1 noname 0.0630 38 H11 6.0298 0.5037 -4.2280 H 1 noname 0.0630 39 H12 -0.1256 1.3123 -1.4949 H 1 noname 0.0495 40 H13 -0.1247 -0.5741 -1.4188 H 1 noname 0.0495 41 H14 5.0645 -1.6486 0.9571 H 1 noname 0.0459 42 H15 5.2064 -2.0347 -0.8855 H 1 noname 0.0459 43 H16 5.1966 1.8836 -0.6237 H 1 noname 0.0459 44 H17 5.8653 1.1554 0.9847 H 1 noname 0.0459 45 H18 1.9571 -1.0555 0.8258 H 1 noname 0.0480 46 H19 2.4430 0.7263 1.2175 H 1 noname 0.0480 47 H20 -0.0855 0.7317 0.9679 H 1 noname 0.1229 48 H21 7.2851 -1.3076 1.1573 H 1 noname 0.0580 49 H22 7.3869 -2.3731 -0.3979 H 1 noname 0.0580 50 H23 6.9858 0.9994 -1.8355 H 1 noname 0.0580 51 H24 7.8116 1.6096 -0.2512 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 24 1 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1