@MOLECULE tetaine 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8787 -1.0808 0.8806 O.3 2 UNK222222222 -0.3188 2 O 5.0413 -0.2959 0.0464 O.2 2 UNK222222222 -0.4218 3 O -3.1959 2.0856 -0.9517 O.3 2 UNK222222222 -0.5667 4 O -2.8440 3.0006 1.0519 O.2 2 UNK222222222 -0.4810 5 O -1.4946 -1.3552 1.3906 O.2 1 ALA111111111 -0.5242 6 N -1.7345 -0.0464 -0.4315 N.am 2 UNK222222222 -0.6095 7 N -0.8052 -3.5298 -0.2607 N.3 1 ALA111111111 -0.6156 8 C 1.5121 0.3012 0.9410 C.3 2 UNK222222222 0.0175 9 C 1.0310 0.8612 -0.3832 C.3 2 UNK222222222 -0.1214 10 C 2.9322 -0.1389 1.0831 C.3 2 UNK222222222 -0.1165 11 C 2.1955 1.5496 -1.1175 C.3 2 UNK222222222 -0.2649 12 C -0.1342 1.8453 -0.2097 C.3 2 UNK222222222 -0.3155 13 C 3.3309 0.5554 -1.3637 C.3 2 UNK222222222 -0.3797 14 C 3.8832 0.0088 -0.0738 C.2 2 UNK222222222 0.4610 15 C -1.4138 1.1566 0.3228 C.3 2 UNK222222222 0.0260 16 C -2.5446 2.1754 0.2350 C.2 2 UNK222222222 0.6014 17 C -1.6852 -1.2783 0.1964 C.2 1 ALA111111111 0.5224 18 CA -1.7821 -2.5230 -0.7064 C.3 1 ALA111111111 0.0102 19 CB -3.2068 -3.0720 -0.6235 C.3 1 ALA111111111 -0.4528 20 H 0.9359 0.5738 1.8315 H 2 UNK222222222 0.1684 21 H 0.6849 -0.0030 -1.0120 H 2 UNK222222222 0.1657 22 H 3.4181 -0.1961 2.0647 H 2 UNK222222222 0.1820 23 H 2.5621 2.4159 -0.5332 H 2 UNK222222222 0.1505 24 H 1.8468 1.9660 -2.0818 H 2 UNK222222222 0.1455 25 H 0.1515 2.6662 0.4790 H 2 UNK222222222 0.1656 26 H -0.3488 2.3298 -1.1843 H 2 UNK222222222 0.1580 27 H 4.1454 1.0293 -1.9513 H 2 UNK222222222 0.1749 28 H 2.9830 -0.2954 -1.9895 H 2 UNK222222222 0.1785 29 H -1.2794 0.8870 1.4177 H 2 UNK222222222 0.2099 30 H -1.9670 0.0671 -1.4048 H 2 UNK222222222 0.3256 31 HA -1.5301 -2.2656 -1.7690 H 1 ALA111111111 0.1530 32 H -3.9533 2.7157 -1.0365 H 2 UNK222222222 0.3604 33 HB1 -3.9331 -2.3868 -1.0736 H 1 ALA111111111 0.1505 34 HB2 -3.5160 -3.2509 0.4153 H 1 ALA111111111 0.1647 35 HB3 -3.2785 -4.0339 -1.1527 H 1 ALA111111111 0.1713 36 H1 -1.0701 -3.9385 0.6258 H 1 ALA111111111 0.2642 37 H2 0.1192 -3.1297 -0.1532 H 1 ALA111111111 0.2610 @BOND 1 1 8 1 2 1 10 1 3 2 14 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 17 2 8 6 15 1 9 6 17 am 10 6 30 1 11 7 18 1 12 7 36 1 13 7 37 1 14 8 9 1 15 8 10 1 16 8 20 1 17 9 11 1 18 9 12 1 19 9 21 1 20 10 14 1 21 10 22 1 22 11 13 1 23 11 23 1 24 11 24 1 25 12 15 1 26 12 25 1 27 12 26 1 28 13 14 1 29 13 27 1 30 13 28 1 31 15 16 1 32 15 29 1 33 17 18 1 34 18 19 1 35 18 31 1 36 19 33 1 37 19 34 1 38 19 35 1