@MOLECULE (6s)-6-amino-8-(4-amino-2,5-cyclohexadien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6179 1.1466 -2.0197 O.2 1 UNL1111111111 -0.4706 2 O -2.9763 -4.3751 0.5985 O.3 1 UNL1111111111 -0.5833 3 O -3.8164 -2.3226 0.4414 O.2 1 UNL1111111111 -0.5067 4 N -2.0654 2.3899 1.0429 N.3 1 UNL1111111111 -0.5880 5 N -0.8508 3.4287 -0.8750 N.3 1 UNL1111111111 -0.7021 6 N 4.8169 -2.5788 0.2504 N.3 1 UNL1111111111 -0.6460 7 C 0.3476 1.9889 0.7415 C.3 1 UNL1111111111 -0.0954 8 C -1.0134 2.2648 0.0139 C.3 1 UNL1111111111 0.2407 9 C 1.3611 1.5010 -0.3042 C.3 1 UNL1111111111 -0.2876 10 C 2.6675 0.9618 0.3110 C.3 1 UNL1111111111 -0.1187 11 C 0.8720 3.2369 1.4557 C.3 1 UNL1111111111 -0.4447 12 C -1.4066 1.0171 -0.8411 C.2 1 UNL1111111111 0.4560 13 C -1.5337 -0.2987 -0.1341 C.3 1 UNL1111111111 -0.3767 14 C 3.5792 0.6116 -0.8318 C.2 1 UNL1111111111 -0.1313 15 C 2.3926 -0.1947 1.2223 C.2 1 UNL1111111111 -0.1642 16 C 3.6407 -1.8108 -0.2258 C.3 1 UNL1111111111 0.0511 17 C -1.5567 -1.4555 -1.1340 C.3 1 UNL1111111111 -0.2291 18 C 4.0193 -0.6239 -1.0726 C.2 1 UNL1111111111 -0.2469 19 C 2.8343 -1.4292 0.9865 C.2 1 UNL1111111111 -0.1805 20 C -3.4027 2.7148 0.5156 C.3 1 UNL1111111111 -0.2715 21 C -1.5762 -2.8097 -0.4237 C.3 1 UNL1111111111 -0.3436 22 C -2.8979 -3.0664 0.2248 C.2 1 UNL1111111111 0.6481 23 H 0.1641 1.1911 1.5027 H 1 UNL1111111111 0.1458 24 H 1.5856 2.3388 -0.9993 H 1 UNL1111111111 0.1704 25 H 0.9283 0.7064 -0.9438 H 1 UNL1111111111 0.1482 26 H 3.1538 1.7770 0.9172 H 1 UNL1111111111 0.1565 27 H 1.0757 4.0450 0.7393 H 1 UNL1111111111 0.1647 28 H 1.8101 3.0243 1.9820 H 1 UNL1111111111 0.1460 29 H 0.1669 3.6176 2.1991 H 1 UNL1111111111 0.1330 30 H -1.7990 3.0303 1.7887 H 1 UNL1111111111 0.2713 31 H -1.1837 4.2874 -0.4792 H 1 UNL1111111111 0.2606 32 H -1.2415 3.2843 -1.7945 H 1 UNL1111111111 0.2848 33 H -2.4754 -0.2820 0.4720 H 1 UNL1111111111 0.2087 34 H -0.7262 -0.4355 0.6130 H 1 UNL1111111111 0.1727 35 H 3.8454 1.4565 -1.4700 H 1 UNL1111111111 0.1479 36 H 1.8109 0.0449 2.1113 H 1 UNL1111111111 0.1472 37 H 3.0273 -2.5180 -0.8572 H 1 UNL1111111111 0.1546 38 H -0.6728 -1.3942 -1.8023 H 1 UNL1111111111 0.1539 39 H -2.4359 -1.3520 -1.8055 H 1 UNL1111111111 0.1652 40 H 4.6786 -0.8490 -1.9065 H 1 UNL1111111111 0.1452 41 H 2.6397 -2.2608 1.6636 H 1 UNL1111111111 0.1585 42 H -3.4875 3.7151 0.0671 H 1 UNL1111111111 0.1191 43 H -4.1288 2.6393 1.3450 H 1 UNL1111111111 0.1556 44 H -3.7043 1.9705 -0.2429 H 1 UNL1111111111 0.1579 45 H -1.3445 -3.6287 -1.1416 H 1 UNL1111111111 0.1807 46 H -0.7699 -2.8703 0.3419 H 1 UNL1111111111 0.1850 47 H 5.4128 -2.8580 -0.5115 H 1 UNL1111111111 0.2486 48 H 5.3603 -2.0436 0.9116 H 1 UNL1111111111 0.2524 49 H -3.8283 -4.6177 1.0327 H 1 UNL1111111111 0.3564 @BOND 1 1 12 2 2 2 22 1 3 2 49 1 4 3 22 2 5 4 8 1 6 4 20 1 7 4 30 1 8 5 8 1 9 5 31 1 10 5 32 1 11 6 16 1 12 6 47 1 13 6 48 1 14 7 8 1 15 7 9 1 16 7 11 1 17 7 23 1 18 8 12 1 19 9 10 1 20 9 24 1 21 9 25 1 22 10 14 1 23 10 15 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 13 1 29 13 17 1 30 13 33 1 31 13 34 1 32 14 18 2 33 14 35 1 34 15 19 2 35 15 36 1 36 16 18 1 37 16 19 1 38 16 37 1 39 17 21 1 40 17 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 22 1 48 21 45 1 49 21 46 1