@MOLECULE 50316279 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.5334 -2.8813 0.9513 O.3 1 noname -0.3786 2 C1 2.2233 -1.9673 -0.1503 C.3 1 noname 0.0599 3 C2 1.6529 -2.9894 2.1124 C.3 1 noname 0.0599 4 C3 0.7094 -1.6027 -0.3578 C.3 1 noname 0.0281 5 C4 0.2834 -2.2491 2.0262 C.3 1 noname 0.0281 6 N1 -0.1383 -2.2021 0.6508 N.3 1 noname -0.0868 7 C5 -1.3118 -2.8294 0.3559 C.2 1 noname 0.0588 8 N2 -1.3065 -4.1907 0.3253 N.2 1 noname -0.2555 9 C6 -2.5634 -2.1898 0.2000 C.2 1 noname -0.0119 10 C7 -2.4269 -4.9517 0.1849 C.2 1 noname 0.0755 11 C8 -3.6970 -2.9709 0.0607 C.2 1 noname 0.1165 12 C9 -3.0014 -0.8658 0.1767 C.2 1 noname 0.0367 13 N3 -3.6277 -4.3154 0.0627 N.2 1 noname -0.2385 14 C10 -2.3607 -6.3605 0.1716 C.2 1 noname -0.0107 15 N4 -4.7564 -2.1658 -0.0543 N.3 1 noname 0.0597 16 N5 -4.3417 -0.9331 0.0139 N.2 1 noname -0.2789 17 C11 -3.5720 -7.1214 0.0255 C.2 1 noname -0.0004 18 C12 -1.0787 -7.0111 0.3019 C.2 1 noname -0.0096 19 C13 -6.0276 -2.5589 -0.2126 C.2 1 noname -0.0133 20 C14 -3.4480 -8.5194 0.0158 C.2 1 noname -0.0247 21 C15 -0.9735 -8.4314 0.2897 C.2 1 noname -0.0312 22 C16 -7.0396 -1.6120 -0.3197 C.2 1 noname -0.0417 23 C17 -6.3343 -3.9134 -0.2696 C.2 1 noname -0.0417 24 C18 -2.1944 -9.1489 0.1433 C.2 1 noname -0.0736 25 C19 -4.4160 -9.4996 -0.1072 C.2 1 noname -0.0378 26 C20 -8.3583 -2.0198 -0.4839 C.2 1 noname -0.0583 27 C21 -7.6530 -4.3211 -0.4338 C.2 1 noname -0.0583 28 N6 -2.4042 -10.4758 0.0980 N.3 1 noname -0.0755 29 C22 -3.7233 -10.7090 -0.0511 C.2 1 noname -0.1114 30 C23 -8.6650 -3.3743 -0.5409 C.2 1 noname -0.0775 31 H1 2.7315 -1.0439 0.1277 H 1 noname 0.0580 32 H2 2.5368 -2.5157 -1.0386 H 1 noname 0.0580 33 H3 1.4265 -4.0541 2.1699 H 1 noname 0.0580 34 H4 2.2155 -2.5079 2.9122 H 1 noname 0.0580 35 H5 0.6035 -0.5286 -0.2051 H 1 noname 0.0459 36 H6 0.3854 -2.0545 -1.2953 H 1 noname 0.0459 37 H7 -0.4640 -2.8542 2.5394 H 1 noname 0.0459 38 H8 0.4384 -1.2106 2.3189 H 1 noname 0.0459 39 H9 -2.4103 0.0455 0.2682 H 1 noname 0.0865 40 H10 -4.5516 -6.6540 -0.0745 H 1 noname 0.0637 41 H11 -0.1711 -6.4176 0.4118 H 1 noname 0.0630 42 H12 -0.0143 -8.9399 0.3868 H 1 noname 0.0642 43 H13 -6.7991 -0.5498 -0.2750 H 1 noname 0.0643 44 H14 -5.5407 -4.6559 -0.1855 H 1 noname 0.0643 45 H15 -5.4896 -9.3514 -0.2229 H 1 noname 0.0642 46 H16 -9.1519 -1.2773 -0.5679 H 1 noname 0.0623 47 H17 -7.8935 -5.3833 -0.4785 H 1 noname 0.0623 48 H18 -1.6865 -11.1833 0.1652 H 1 noname 0.1522 49 H19 -4.1568 -11.7070 -0.1155 H 1 noname 0.0789 50 H20 -9.6991 -3.6940 -0.6697 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 2 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 2 31 24 28 1 32 25 29 2 33 26 30 2 34 27 30 1 35 28 29 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 12 39 1 45 17 40 1 46 18 41 1 47 21 42 1 48 22 43 1 49 23 44 1 50 25 45 1 51 26 46 1 52 27 47 1 53 28 48 1 54 29 49 1 55 30 50 1 @SUBSTRUCTURE 1 noname 1