@MOLECULE 227508 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.1785 -3.4730 -2.4983 O.3 1 noname -0.3783 2 C1 -0.8855 -2.5566 -2.1107 C.3 1 noname 0.0625 3 C2 0.3486 -4.6901 -1.7052 C.3 1 noname 0.0600 4 C3 -0.7800 -2.1661 -0.5980 C.3 1 noname 0.0380 5 C4 0.0237 -4.5458 -0.1839 C.3 1 noname 0.0299 6 N1 -0.0048 -3.1309 0.1725 N.3 1 noname -0.0548 7 C5 -2.1984 -1.9550 -0.0478 C.3 1 noname -0.0468 8 C6 0.8821 -2.6837 1.1257 C.2 1 noname 0.0827 9 N2 2.1528 -3.1540 1.0361 N.2 1 noname -0.2681 10 N3 0.5994 -1.7644 2.1002 N.2 1 noname -0.2595 11 C7 3.1883 -2.7891 1.8138 C.2 1 noname 0.0709 12 C8 1.5898 -1.3848 2.9369 C.2 1 noname 0.1154 13 N4 4.4143 -3.2511 1.4774 N.3 1 noname -0.0774 14 C9 2.8841 -1.8772 2.8299 C.2 1 noname -0.0233 15 N5 1.5515 -0.5116 3.9533 N.3 1 noname 0.0247 16 C10 4.9794 -4.4080 2.1381 C.3 1 noname 0.0366 17 C11 4.9992 -2.6465 0.3007 C.3 1 noname 0.0285 18 N6 3.6526 -1.3309 3.7592 N.2 1 noname -0.2180 19 C12 2.8222 -0.4897 4.4524 C.2 1 noname -0.0249 20 C13 5.5828 -5.4190 1.1093 C.3 1 noname 0.0625 21 C14 6.0933 -4.0208 3.1228 C.3 1 noname -0.0469 22 C15 5.2421 -3.7636 -0.7606 C.3 1 noname 0.0599 23 C16 3.2525 0.3024 5.5493 C.2 1 noname 0.0037 24 O2 5.3027 -5.1471 -0.2933 O.3 1 noname -0.3783 25 C17 4.5927 0.2915 6.0268 C.2 1 noname 0.0359 26 C18 2.3724 1.1644 6.2511 C.2 1 noname 0.0359 27 N7 4.9832 1.0665 7.0913 N.2 1 noname -0.2274 28 N8 2.8025 1.9251 7.3132 N.2 1 noname -0.2274 29 C19 4.1016 1.8856 7.7422 C.2 1 noname 0.0877 30 N9 4.5020 2.6342 8.7789 N.3 1 noname -0.0793 31 H1 -0.7102 -1.6551 -2.6979 H 1 noname 0.0582 32 H2 -1.8079 -3.1222 -2.2426 H 1 noname 0.0582 33 H3 -0.3832 -5.3836 -2.1194 H 1 noname 0.0580 34 H4 1.4132 -4.9119 -1.7806 H 1 noname 0.0580 35 H5 -0.1891 -1.2628 -0.4463 H 1 noname 0.0493 36 H6 -0.9906 -4.9099 -0.0209 H 1 noname 0.0459 37 H7 0.8534 -4.9734 0.3790 H 1 noname 0.0459 38 H8 -2.1698 -1.9592 1.0418 H 1 noname 0.0247 39 H9 -2.5849 -0.9976 -0.3974 H 1 noname 0.0247 40 H10 -2.8469 -2.7582 -0.3974 H 1 noname 0.0247 41 H11 0.7477 0.0111 4.2709 H 1 noname 0.1559 42 H12 4.1146 -4.8082 2.6672 H 1 noname 0.0492 43 H13 4.2423 -1.9653 -0.0881 H 1 noname 0.0459 44 H14 5.9681 -2.2608 0.6180 H 1 noname 0.0459 45 H15 6.6669 -5.3319 1.1815 H 1 noname 0.0582 46 H16 5.0998 -6.3790 1.2914 H 1 noname 0.0582 47 H17 5.7345 -4.1455 4.1444 H 1 noname 0.0247 48 H18 6.9600 -4.6618 2.9612 H 1 noname 0.0247 49 H19 6.3756 -2.9805 2.9612 H 1 noname 0.0247 50 H20 4.3738 -3.7540 -1.4195 H 1 noname 0.0580 51 H21 6.2376 -3.5874 -1.1682 H 1 noname 0.0580 52 H22 5.3509 -0.3360 5.5583 H 1 noname 0.0848 53 H23 1.3244 1.2454 5.9628 H 1 noname 0.0848 54 H24 5.4688 2.9164 8.8545 H 1 noname 0.1273 55 H25 3.8369 2.9164 9.4848 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 25 52 1 57 26 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1