@MOLECULE (2s)-2-amino-3-(1-pyrenyl)propanoic acid 37 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5392 0.9211 -1.6244 O.3 1 UNL111111111 -0.5401 2 OXT 5.2580 0.3581 -0.3165 O.2 1 UNL111111111 -0.5134 3 N 3.9955 -2.1908 -0.1645 N.3 1 UNL111111111 -0.6420 4 C -1.0182 0.4621 0.3109 C.ar 1 UNL111111111 -0.0051 5 C 0.1145 -0.3383 0.5960 C.ar 1 UNL111111111 -0.0256 6 C -2.2804 -0.1529 0.0118 C.ar 1 UNL111111111 -0.0184 7 C 1.3410 0.2876 0.8680 C.ar 1 UNL111111111 0.0042 8 C -0.9123 1.8712 0.3054 C.ar 1 UNL111111111 -0.0138 9 C 2.5817 -0.5119 1.1209 C.3 1 UNL111111111 -0.3369 10 C -2.4008 -1.5615 0.0099 C.ar 1 UNL111111111 -0.0072 11 C -3.4079 0.6470 -0.2861 C.ar 1 UNL111111111 -0.0050 12 C -0.0442 -1.7735 0.5874 C.ar 1 UNL111111111 -0.1517 13 C 1.4306 1.6811 0.8709 C.ar 1 UNL111111111 -0.1568 14 C 0.3190 2.4682 0.5928 C.ar 1 UNL111111111 -0.1360 15 C -1.2358 -2.3547 0.3109 C.ar 1 UNL111111111 -0.1464 16 CA 3.1987 -0.9597 -0.2300 C.3 1 UNL111111111 0.0054 17 C -2.0772 2.6651 0.0003 C.ar 1 UNL111111111 -0.1473 18 C -3.2663 2.0823 -0.2819 C.ar 1 UNL111111111 -0.1508 19 C -3.6345 -2.1496 -0.2833 C.ar 1 UNL111111111 -0.1529 20 C -4.6304 0.0334 -0.5778 C.ar 1 UNL111111111 -0.1522 21 C -4.7391 -1.3541 -0.5744 C.ar 1 UNL111111111 -0.1413 22 C 4.1390 0.1397 -0.6981 C.2 1 UNL111111111 0.6275 23 H 3.3209 0.0632 1.7167 H 1 UNL111111111 0.1668 24 H 2.3593 -1.3969 1.7513 H 1 UNL111111111 0.1624 25 H 0.8275 -2.3863 0.8109 H 1 UNL111111111 0.1522 26 H 2.3848 2.1615 1.0841 H 1 UNL111111111 0.1572 27 H 0.4090 3.5533 0.5954 H 1 UNL111111111 0.1558 28 H -1.3487 -3.4386 0.3057 H 1 UNL111111111 0.1569 29 HA 2.3810 -1.1209 -0.9913 H 1 UNL111111111 0.1945 30 H -1.9638 3.7490 0.0046 H 1 UNL111111111 0.1580 31 H -4.1491 2.6775 -0.5131 H 1 UNL111111111 0.1574 32 H -3.7302 -3.2335 -0.2841 H 1 UNL111111111 0.1546 33 H -5.5006 0.6451 -0.8085 H 1 UNL111111111 0.1553 34 H -5.6972 -1.8212 -0.8018 H 1 UNL111111111 0.1526 35 H1 3.4715 -2.9702 0.1955 H 1 UNL111111111 0.2604 36 H2 4.8500 -2.0810 0.3611 H 1 UNL111111111 0.2688 37 H 4.1106 1.6582 -1.9543 H 1 UNL111111111 0.3528 @BOND 1 1 22 1 2 1 37 1 3 2 22 2 4 3 16 1 5 3 35 1 6 3 36 1 7 4 5 ar 8 4 6 ar 9 4 8 ar 10 5 7 ar 11 5 12 ar 12 6 10 ar 13 6 11 ar 14 7 9 1 15 7 13 ar 16 8 14 ar 17 8 17 ar 18 9 16 1 19 9 23 1 20 9 24 1 21 10 15 ar 22 10 19 ar 23 11 18 ar 24 11 20 ar 25 12 15 ar 26 12 25 1 27 13 14 ar 28 13 26 1 29 14 27 1 30 15 28 1 31 16 22 1 32 16 29 1 33 17 18 ar 34 17 30 1 35 18 31 1 36 19 21 ar 37 19 32 1 38 20 21 ar 39 20 33 1 40 21 34 1