@MOLECULE protubonine b 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3349 0.8947 1.6519 O.3 1 UNK1111111111 -0.4467 2 O 2.0351 -1.5633 0.2590 O.2 2 LEU2222222222 -0.4988 3 O 0.5463 2.6163 -2.3675 O.2 1 UNK1111111111 -0.5021 4 O 0.1596 -2.6324 2.1510 O.2 1 UNK1111111111 -0.4758 5 O -3.7111 2.3790 0.6628 O.2 1 UNK1111111111 -0.5069 6 N 0.8419 0.3683 0.4170 N.am 1 UNK1111111111 -0.5352 7 N -0.6726 -1.5513 0.3605 N.am 1 UNK1111111111 -0.5547 8 N 2.1924 1.1502 -1.9365 N.am 2 LEU2222222222 -0.6051 9 C -1.5583 0.7105 0.4840 C.3 1 UNK1111111111 0.2534 10 C -0.3832 -0.2411 0.9768 C.3 1 UNK1111111111 0.2562 11 C -0.9153 1.9980 -0.0173 C.3 1 UNK1111111111 -0.3353 12 C 0.5942 1.7187 -0.1246 C.3 1 UNK1111111111 0.0126 13 C -2.2670 -0.1177 -0.5408 C.ar 1 UNK1111111111 -0.2046 14 C -1.7209 -1.4302 -0.5684 C.ar 1 UNK1111111111 0.2565 15 C 1.8849 -0.4081 -0.0667 C.2 2 LEU2222222222 0.5691 16 C 1.0797 1.8761 -1.5703 C.2 1 UNK1111111111 0.5437 17 CA 2.8992 0.2919 -0.9888 C.3 2 LEU2222222222 0.0084 18 C -3.2899 0.2404 -1.3929 C.ar 1 UNK1111111111 -0.0441 19 CB 3.9111 1.0845 -0.1396 C.3 2 LEU2222222222 -0.3181 20 C -0.1544 -2.7169 0.9899 C.2 1 UNK1111111111 0.6663 21 C -2.2225 -2.3829 -1.4479 C.ar 1 UNK1111111111 -0.2761 22 CG 4.8520 0.1432 0.6357 C.3 2 LEU2222222222 -0.0593 23 C -3.7944 -0.7192 -2.2787 C.ar 1 UNK1111111111 -0.2253 24 C -3.4272 1.7062 1.6167 C.2 1 UNK1111111111 0.6487 25 C -3.2665 -2.0059 -2.2988 C.ar 1 UNK1111111111 -0.0587 26 C -0.0141 -3.9548 0.1676 C.3 1 UNK1111111111 -0.5135 27 CD1 5.9266 -0.4405 -0.2874 C.3 2 LEU2222222222 -0.4532 28 CD2 5.5091 0.9129 1.7869 C.3 2 LEU2222222222 -0.4542 29 C -4.1380 1.6074 2.9207 C.3 1 UNK1111111111 -0.5104 30 H -0.2853 -0.3169 2.0920 H 1 UNK1111111111 0.2001 31 H -1.3502 2.3192 -0.9901 H 1 UNK1111111111 0.2058 32 H -1.1213 2.8419 0.6686 H 1 UNK1111111111 0.1801 33 H 1.1710 2.4515 0.5081 H 1 UNK1111111111 0.1721 34 HA 3.4385 -0.5097 -1.5690 H 2 LEU2222222222 0.1764 35 H 2.5719 1.2450 -2.8674 H 2 LEU2222222222 0.3289 36 H -3.7001 1.2540 -1.3794 H 1 UNK1111111111 0.1785 37 HB1 3.3788 1.7507 0.5658 H 2 LEU2222222222 0.1529 38 HB2 4.5006 1.7574 -0.7912 H 2 LEU2222222222 0.1560 39 H -1.8231 -3.3881 -1.4978 H 1 UNK1111111111 0.1658 40 HG 4.2529 -0.7002 1.0689 H 2 LEU2222222222 0.1572 41 H -4.6015 -0.4503 -2.9556 H 1 UNK1111111111 0.1584 42 H -3.6685 -2.7421 -2.9961 H 1 UNK1111111111 0.1480 43 H 0.3499 -3.7349 -0.8483 H 1 UNK1111111111 0.1869 44 H -0.9583 -4.5119 0.0989 H 1 UNK1111111111 0.1761 45 H 0.7305 -4.6253 0.6337 H 1 UNK1111111111 0.1926 46 HD11 6.5469 0.3431 -0.7342 H 2 LEU2222222222 0.1419 47 HD12 5.4875 -1.0269 -1.1014 H 2 LEU2222222222 0.1419 48 HD13 6.5950 -1.1115 0.2649 H 2 LEU2222222222 0.1467 49 HD21 6.0863 1.7697 1.4253 H 2 LEU2222222222 0.1417 50 HD22 6.1954 0.2693 2.3492 H 2 LEU2222222222 0.1463 51 HD23 4.7622 1.2857 2.4969 H 2 LEU2222222222 0.1458 52 H -5.1158 1.1154 2.7861 H 1 UNK1111111111 0.1886 53 H -4.3288 2.6076 3.3394 H 1 UNK1111111111 0.1836 54 H -3.5775 1.0243 3.6702 H 1 UNK1111111111 0.1911 @BOND 1 1 9 1 2 1 24 1 3 2 15 2 4 3 16 2 5 4 20 2 6 5 24 2 7 6 10 1 8 6 12 1 9 6 15 am 10 7 10 1 11 7 14 1 12 7 20 am 13 8 16 am 14 8 17 1 15 8 35 1 16 9 10 1 17 9 11 1 18 9 13 1 19 10 30 1 20 11 12 1 21 11 31 1 22 11 32 1 23 12 16 1 24 12 33 1 25 13 14 ar 26 13 18 ar 27 14 21 ar 28 15 17 1 29 17 19 1 30 17 34 1 31 18 23 ar 32 18 36 1 33 19 22 1 34 19 37 1 35 19 38 1 36 20 26 1 37 21 25 ar 38 21 39 1 39 22 27 1 40 22 28 1 41 22 40 1 42 23 25 ar 43 23 41 1 44 24 29 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1