@MOLECULE n-[(2s,3r)-3-amino-2-hydroxy-5-methylhexanoyl]-l-valyl-d-valyl-l-aspartic acid 71 70 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9082 1.8488 0.7834 N.3 0 UNK0 -0.6499 2 C -4.8343 1.0076 0.0042 C.3 0 UNK0 0.0279 3 C -5.0419 -0.3197 0.7828 C.3 0 UNK0 0.0443 4 O -5.8614 -0.0608 1.8950 O.3 0 UNK0 -0.5426 5 C -6.2126 1.6494 -0.2508 C.3 0 UNK0 -0.3390 6 C -6.1484 2.7725 -1.2993 C.3 0 UNK0 -0.0568 7 C -5.9368 2.1985 -2.7057 C.3 0 UNK0 -0.4560 8 C -7.4490 3.5852 -1.2598 C.3 0 UNK0 -0.4597 9 C -3.7064 -0.9129 1.2475 C.2 0 UNK0 0.5585 10 O -3.4694 -1.0733 2.4303 O.2 0 UNK0 -0.5502 11 N -2.8458 -1.3384 0.2633 N.am 1 VAL1 -0.5655 12 CA -1.5252 -1.8483 0.6212 C.3 1 VAL1 -0.0069 13 C -0.4951 -1.1369 -0.2730 C.2 1 VAL1 0.5559 14 O -0.7895 -0.6451 -1.3452 O.2 1 VAL1 -0.5504 15 CB -1.3968 -3.3809 0.3740 C.3 1 VAL1 -0.0785 16 CG1 -2.1732 -4.1377 1.4520 C.3 1 VAL1 -0.4486 17 CG2 -1.8876 -3.7706 -1.0213 C.3 1 VAL1 -0.4587 18 N 0.7949 -1.1162 0.2014 N.am 2 VAL2 -0.5854 19 CA 1.8647 -0.5572 -0.6188 C.3 2 VAL2 -0.0026 20 C 2.9001 0.0420 0.3438 C.2 2 VAL2 0.5608 21 O 3.0944 -0.3885 1.4600 O.2 2 VAL2 -0.5168 22 CB 2.5994 -1.6200 -1.4914 C.3 2 VAL2 -0.0891 23 CG1 3.0181 -2.8384 -0.6682 C.3 2 VAL2 -0.4582 24 CG2 1.7032 -2.0414 -2.6552 C.3 2 VAL2 -0.4490 25 N 3.6445 1.0933 -0.1600 N.am 3 ASP3 -0.6053 26 CA 4.7610 1.6270 0.6053 C.3 3 ASP3 0.0483 27 C 4.5214 3.1246 0.7956 C.2 3 ASP3 0.6002 28 O 4.0379 3.8979 0.0165 O.2 3 ASP3 -0.4817 29 CB 6.0930 1.4679 -0.1557 C.3 3 ASP3 -0.3834 30 CG 6.3827 0.0150 -0.3836 C.2 3 ASP3 0.6481 31 OD1 5.9045 -0.3694 -1.5979 O.3 3 ASP3 -0.5670 32 OD2 6.9532 -0.7604 0.3315 O.2 3 ASP3 -0.4744 33 OXT 4.9717 3.5034 2.0112 O.3 3 ASP3 -0.5458 34 H -3.6886 2.7102 0.3103 H 0 UNK0 0.2554 35 H -4.2766 2.0605 1.6985 H 0 UNK0 0.2598 36 H -4.3363 0.7818 -0.9755 H 0 UNK0 0.1439 37 H -5.6172 -1.0549 0.1740 H 0 UNK0 0.1528 38 H -5.3448 -0.1525 2.7367 H 0 UNK0 0.3485 39 H -6.9385 0.8784 -0.5697 H 0 UNK0 0.1535 40 H -6.6209 2.0339 0.7050 H 0 UNK0 0.1609 41 H -5.2981 3.4547 -1.0585 H 0 UNK0 0.1246 42 H -5.9215 2.9935 -3.4594 H 0 UNK0 0.1429 43 H -4.9868 1.6592 -2.7852 H 0 UNK0 0.1437 44 H -6.7376 1.5040 -2.9805 H 0 UNK0 0.1450 45 H -7.6124 4.0342 -0.2743 H 0 UNK0 0.1440 46 H -7.4317 4.3990 -1.9926 H 0 UNK0 0.1450 47 H -8.3194 2.9594 -1.4852 H 0 UNK0 0.1473 48 H -2.9666 -1.0840 -0.7105 H 1 VAL1 0.3306 49 HA -1.3246 -1.6326 1.7107 H 1 VAL1 0.1926 50 HB -0.3142 -3.6500 0.4587 H 1 VAL1 0.1308 51 HG11 -2.1689 -5.2164 1.2654 H 1 VAL1 0.1440 52 HG12 -1.7519 -3.9715 2.4506 H 1 VAL1 0.1508 53 HG13 -3.2221 -3.8141 1.4932 H 1 VAL1 0.1623 54 HG21 -1.4514 -3.1325 -1.8003 H 1 VAL1 0.1526 55 HG22 -1.6256 -4.8072 -1.2581 H 1 VAL1 0.1439 56 HG23 -2.9781 -3.6845 -1.1022 H 1 VAL1 0.1567 57 H 1.0740 -1.5312 1.0825 H 2 VAL2 0.3361 58 HA 1.4274 0.2324 -1.2946 H 2 VAL2 0.1870 59 HB 3.5184 -1.1328 -1.9082 H 2 VAL2 0.1414 60 HG11 2.1512 -3.4182 -0.3304 H 2 VAL2 0.1527 61 HG12 3.6467 -3.5160 -1.2558 H 2 VAL2 0.1456 62 HG13 3.5874 -2.5534 0.2271 H 2 VAL2 0.1615 63 HG21 1.3868 -1.1828 -3.2602 H 2 VAL2 0.1537 64 HG22 2.2151 -2.7464 -3.3184 H 2 VAL2 0.1453 65 HG23 0.7841 -2.5275 -2.3029 H 2 VAL2 0.1574 66 H 3.5017 1.4692 -1.0879 H 3 ASP3 0.3320 67 HA 4.8220 1.1124 1.6160 H 3 ASP3 0.2234 68 HB1 6.0649 2.0166 -1.1239 H 3 ASP3 0.1946 69 HB2 6.9239 1.9199 0.4339 H 3 ASP3 0.1962 70 HD1 6.0662 -1.3239 -1.8030 H 3 ASP3 0.3574 71 HXT 4.8265 4.4623 2.2163 H 3 ASP3 0.3614 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 2 3 1 5 2 5 1 6 2 36 1 7 3 4 1 8 3 9 1 9 3 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 8 1 16 6 41 1 17 7 42 1 18 7 43 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 10 2 24 9 11 am 25 11 12 1 26 11 48 1 27 12 13 1 28 12 15 1 29 12 49 1 30 13 14 2 31 13 18 am 32 15 16 1 33 15 17 1 34 15 50 1 35 16 51 1 36 16 52 1 37 16 53 1 38 17 54 1 39 17 55 1 40 17 56 1 41 18 19 1 42 18 57 1 43 19 20 1 44 19 22 1 45 19 58 1 46 20 21 2 47 20 25 am 48 22 23 1 49 22 24 1 50 22 59 1 51 23 60 1 52 23 61 1 53 23 62 1 54 24 63 1 55 24 64 1 56 24 65 1 57 25 26 1 58 25 66 1 59 26 27 1 60 26 29 1 61 26 67 1 62 27 28 2 63 27 33 1 64 29 30 1 65 29 68 1 66 29 69 1 67 30 31 1 68 30 32 2 69 31 70 1 70 33 71 1