@MOLECULE 50389073 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 5.0981 5.7056 -2.5649 O.2 1 noname -0.2904 2 C1 5.1267 4.4751 -2.3470 C.2 1 noname 0.0582 3 N1 5.7575 3.9847 -1.2283 N.3 1 noname 0.0397 4 C2 4.5130 3.5813 -3.2457 C.2 1 noname 0.0684 5 C3 5.8147 2.6465 -0.9275 C.2 1 noname -0.0088 6 C4 4.6096 2.2003 -2.9025 C.2 1 noname -0.0240 7 N2 5.2347 1.7790 -1.7716 N.2 1 noname -0.2272 8 C5 6.4831 2.0616 0.2416 C.3 1 noname 0.0571 9 N3 4.2070 1.1959 -3.6895 N.3 1 noname -0.1067 10 C6 5.5322 1.2606 1.0267 C.2 1 noname -0.0307 11 C7 2.8540 0.6738 -3.6314 C.3 1 noname 0.0281 12 C8 5.2584 0.5063 -4.4097 C.3 1 noname 0.0281 13 N4 4.7702 1.7927 2.0017 N.2 1 noname -0.2247 14 N5 5.2872 -0.0546 0.8367 N.3 1 noname -0.0282 15 C9 2.8054 -0.9025 -3.7680 C.3 1 noname 0.0599 16 C10 5.3191 -0.9730 -3.8962 C.3 1 noname 0.0599 17 C11 4.0108 0.7912 2.4522 C.2 1 noname 0.0109 18 C12 4.3312 -0.3754 1.7226 C.2 1 noname -0.0533 19 C13 5.9064 -0.9110 -0.0968 C.3 1 noname -0.0519 20 O2 4.0505 -1.6337 -3.5649 O.3 1 noname -0.3786 21 C14 3.0286 0.7950 3.4838 C.2 1 noname -0.0106 22 C15 3.6964 -1.6228 1.9695 C.2 1 noname -0.0326 23 C16 7.1427 -1.5499 0.5390 C.3 1 noname -0.0490 24 C17 2.3864 -0.4519 3.7461 C.2 1 noname -0.0439 25 C18 2.7120 -1.6359 3.0067 C.2 1 noname -0.0473 26 H1 6.1998 4.6382 -0.5979 H 1 noname 0.1386 27 H2 4.0007 3.9328 -4.1413 H 1 noname 0.0708 28 H3 7.2316 1.3687 -0.1426 H 1 noname 0.0423 29 H4 6.7863 2.8950 0.8754 H 1 noname 0.0423 30 H5 2.5054 0.9306 -2.6311 H 1 noname 0.0459 31 H6 2.3604 1.0975 -4.5060 H 1 noname 0.0459 32 H7 4.9421 0.4942 -5.4527 H 1 noname 0.0459 33 H8 6.1854 1.0053 -4.1270 H 1 noname 0.0459 34 H9 2.1662 -1.2675 -2.9641 H 1 noname 0.0580 35 H10 2.5535 -1.1198 -4.8060 H 1 noname 0.0580 36 H11 5.7100 -1.5682 -4.7215 H 1 noname 0.0580 37 H12 5.8500 -0.9457 -2.9447 H 1 noname 0.0580 38 H13 5.1791 -1.6990 -0.2920 H 1 noname 0.0470 39 H14 6.2380 -0.2624 -0.9076 H 1 noname 0.0470 40 H15 2.7828 1.6996 4.0401 H 1 noname 0.0645 41 H16 3.9491 -2.5157 1.3977 H 1 noname 0.0643 42 H17 7.0570 -1.5055 1.6247 H 1 noname 0.0246 43 H18 7.2175 -2.5902 0.2226 H 1 noname 0.0246 44 H19 8.0346 -1.0089 0.2226 H 1 noname 0.0246 45 H20 1.6298 -0.5011 4.5292 H 1 noname 0.0623 46 H21 2.1987 -2.5690 3.2389 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 19 23 1 26 21 24 2 27 22 25 2 28 24 25 1 29 3 26 1 30 4 27 1 31 8 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 19 38 1 42 19 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1