@MOLECULE 50316285 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.5327 -2.8814 0.9509 O.3 1 noname -0.3786 2 C1 2.2233 -1.9670 -0.1506 C.3 1 noname 0.0599 3 C2 1.6530 -2.9889 2.1127 C.3 1 noname 0.0599 4 C3 0.7092 -1.6031 -0.3578 C.3 1 noname 0.0281 5 C4 0.2836 -2.2492 2.0265 C.3 1 noname 0.0281 6 N1 -0.1381 -2.2022 0.6512 N.3 1 noname -0.0867 7 C5 -1.3117 -2.8280 0.3561 C.2 1 noname 0.0592 8 N2 -1.3067 -4.1905 0.3253 N.2 1 noname -0.2548 9 C6 -2.5628 -2.1898 0.2001 C.2 1 noname -0.0114 10 C7 -2.4272 -4.9419 0.1849 C.2 1 noname 0.0764 11 C8 -3.6975 -2.9704 0.0605 C.2 1 noname 0.1166 12 C9 -3.0010 -0.8666 0.1767 C.2 1 noname 0.0369 13 N3 -3.6281 -4.3146 0.0625 N.2 1 noname -0.2379 14 C10 -2.3599 -6.3421 0.1720 C.2 1 noname -0.0220 15 N4 -4.7562 -2.1657 -0.0542 N.3 1 noname 0.0597 16 N5 -4.3415 -0.9333 0.0139 N.2 1 noname -0.2788 17 C11 -3.5562 -7.1193 0.0273 C.2 1 noname 0.0316 18 C12 -1.0906 -7.0107 0.3006 C.2 1 noname -0.0050 19 C13 -6.0275 -2.5587 -0.2124 C.2 1 noname -0.0133 20 N6 -3.4380 -8.4850 0.0175 N.2 1 noname -0.2580 21 C14 -0.9965 -8.4321 0.2872 C.2 1 noname -0.0251 22 C15 -7.0395 -1.6118 -0.3194 C.2 1 noname -0.0417 23 C16 -6.3343 -3.9132 -0.2694 C.2 1 noname -0.0417 24 C17 -2.2223 -9.1394 0.1404 C.2 1 noname 0.0385 25 C18 -8.3582 -2.0194 -0.4835 C.2 1 noname -0.0583 26 C19 -7.6531 -4.3208 -0.4335 C.2 1 noname -0.0583 27 N7 -2.2008 -10.4791 0.1203 N.3 1 noname -0.1172 28 C20 -8.6650 -3.3739 -0.5405 C.2 1 noname -0.0775 29 H1 2.7311 -1.0436 0.1280 H 1 noname 0.0580 30 H2 2.5372 -2.5149 -1.0390 H 1 noname 0.0580 31 H3 1.4267 -4.0536 2.1713 H 1 noname 0.0580 32 H4 2.2158 -2.5065 2.9119 H 1 noname 0.0580 33 H5 0.6029 -0.5290 -0.2057 H 1 noname 0.0459 34 H6 0.3851 -2.0555 -1.2950 H 1 noname 0.0459 35 H7 -0.4636 -2.8546 2.5396 H 1 noname 0.0459 36 H8 0.4382 -1.2107 2.3192 H 1 noname 0.0459 37 H9 -2.4095 0.0443 0.2680 H 1 noname 0.0865 38 H10 -4.5467 -6.6757 -0.0744 H 1 noname 0.0847 39 H11 -0.1775 -6.4257 0.4109 H 1 noname 0.0631 40 H12 -0.0416 -8.9488 0.3836 H 1 noname 0.0656 41 H13 -6.7989 -0.5496 -0.2747 H 1 noname 0.0643 42 H14 -5.5408 -4.6557 -0.1855 H 1 noname 0.0643 43 H15 -9.1517 -1.2768 -0.5674 H 1 noname 0.0623 44 H16 -7.8936 -5.3830 -0.4782 H 1 noname 0.0623 45 H17 -3.0672 -10.9980 0.1128 H 1 noname 0.1257 46 H18 -1.3181 -10.9699 0.1128 H 1 noname 0.1257 47 H19 -9.6991 -3.6935 -0.6692 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 21 24 1 28 22 25 1 29 23 26 2 30 24 27 1 31 25 28 2 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 12 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1