@MOLECULE 50302284 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.9389 -0.0311 -0.0266 S.3 1 noname -0.1802 2 C1 0.1867 -0.0134 0.0356 C.2 1 noname 0.0959 3 C2 2.2119 1.7034 0.0475 C.2 1 noname 0.0486 4 N1 -0.1077 1.3159 0.1078 N.2 1 noname -0.1933 5 C3 -0.6457 -1.1266 0.0071 C.2 1 noname 0.0446 6 C4 0.9053 2.2585 0.1184 C.2 1 noname 0.0539 7 N2 -1.9620 -0.8621 0.0399 N.2 1 noname -0.2048 8 C5 -0.1765 -2.4675 -0.0640 C.2 1 noname 0.0000 9 C6 0.6479 3.6917 0.1960 C.2 1 noname -0.0243 10 C7 -2.8933 -1.8460 0.0268 C.2 1 noname 0.0934 11 C8 -1.1488 -3.4938 -0.0725 C.2 1 noname 0.0186 12 C9 -0.7145 4.1711 0.2658 C.2 1 noname -0.0060 13 C10 1.7145 4.6757 0.2065 C.2 1 noname -0.0060 14 N3 -2.4688 -3.1473 -0.0243 N.2 1 noname -0.2250 15 N4 -4.1789 -1.4521 0.0645 N.3 1 noname -0.0566 16 C11 -1.0126 5.5692 0.3427 C.2 1 noname 0.0402 17 C12 1.4416 6.0771 0.2827 C.2 1 noname 0.0402 18 C13 -5.0804 -1.8804 -0.9750 C.3 1 noname 0.0296 19 C14 -4.5320 -0.4558 1.0437 C.3 1 noname 0.0296 20 O1 -2.2893 6.0032 0.4072 O.3 1 noname -0.2650 21 C15 0.0775 6.4930 0.3494 C.2 1 noname 0.0578 22 O2 2.4446 6.9806 0.2915 O.3 1 noname -0.2650 23 C16 -6.1296 -0.7477 -1.3292 C.3 1 noname 0.0600 24 C17 -4.9014 0.8200 0.2135 C.3 1 noname 0.0600 25 C18 -2.7828 6.2191 -0.9067 C.3 1 noname 0.0424 26 O3 -0.1937 7.8135 0.4217 O.3 1 noname -0.2652 27 C19 2.7504 7.3612 -1.0419 C.3 1 noname 0.0424 28 O4 -5.7935 0.6277 -0.9375 O.3 1 noname -0.3786 29 H1 3.0853 2.3556 0.0492 H 1 noname 0.0763 30 H2 0.8875 -2.6995 -0.1101 H 1 noname 0.0662 31 H3 -0.8813 -4.5496 -0.1162 H 1 noname 0.0841 32 H4 -1.5396 3.4590 0.2602 H 1 noname 0.0658 33 H5 2.7540 4.3518 0.1554 H 1 noname 0.0658 34 H6 -4.4436 -2.0352 -1.8459 H 1 noname 0.0459 35 H7 -5.6233 -2.7199 -0.5407 H 1 noname 0.0459 36 H8 -5.4267 -0.8227 1.5465 H 1 noname 0.0459 37 H9 -3.6275 -0.2553 1.6180 H 1 noname 0.0459 38 H10 -6.1790 -0.6976 -2.4169 H 1 noname 0.0580 39 H11 -7.0287 -0.9641 -0.7521 H 1 noname 0.0580 40 H12 -5.4712 1.4679 0.8796 H 1 noname 0.0580 41 H13 -3.9735 1.1778 -0.2327 H 1 noname 0.0580 42 H14 -2.9640 5.2587 -1.3891 H 1 noname 0.0535 43 H15 -3.7147 6.7822 -0.8568 H 1 noname 0.0535 44 H16 -2.0484 6.7822 -1.4826 H 1 noname 0.0535 45 H17 -0.2482 8.0790 1.3426 H 1 noname 0.2184 46 H18 2.8903 6.4686 -1.6516 H 1 noname 0.0535 47 H19 1.9305 7.9537 -1.4478 H 1 noname 0.0535 48 H20 3.6654 7.9537 -1.0499 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 2 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 14 1 17 12 16 1 18 13 17 2 19 15 18 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 22 1 24 17 21 1 25 18 23 1 26 19 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 24 28 1 32 3 29 1 33 8 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1