@MOLECULE l-tyrosyl-4-(dimethylamino)-l-phenylalanine 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6646 -0.0983 2.1543 O.2 1 TYR1111111111 -0.5429 2 O 2.6730 -1.7801 -0.6993 O.3 2 UNK2222222222 -0.5790 3 O 2.7840 -3.0313 1.1490 O.2 2 UNK2222222222 -0.4799 4 OH 5.2747 0.2583 -1.2788 O.3 1 TYR1111111111 -0.4894 5 N 0.5882 -0.4965 0.3073 N.am 2 UNK2222222222 -0.5915 6 N -1.6925 2.2620 1.1773 N.3 1 TYR1111111111 -0.6271 7 N -4.8518 0.5607 -0.6266 N.pl3 2 UNK2222222222 -0.3874 8 C 0.6729 -1.9341 0.5462 C.3 2 UNK2222222222 0.0371 9 C -0.1919 -2.7188 -0.4795 C.3 2 UNK2222222222 -0.2914 10 CA -0.4453 1.7362 0.6008 C.3 1 TYR1111111111 -0.0159 11 CB 0.7385 2.6496 0.9894 C.3 1 TYR1111111111 -0.2806 12 C -1.5001 -2.0034 -0.6141 C.ar 2 UNK2222222222 -0.0735 13 C -0.1854 0.3062 1.1152 C.2 1 TYR1111111111 0.5389 14 CG 2.0016 2.1279 0.3814 C.ar 1 TYR1111111111 -0.0725 15 C -2.4660 -2.1054 0.3894 C.ar 2 UNK2222222222 -0.0782 16 C -1.7119 -1.1198 -1.6734 C.ar 2 UNK2222222222 -0.1049 17 C 2.1376 -2.3379 0.4156 C.2 2 UNK2222222222 0.6094 18 C -3.7372 -0.2983 -0.6166 C.ar 2 UNK2222222222 0.2080 19 C -3.5727 -1.2680 0.3932 C.ar 2 UNK2222222222 -0.2705 20 C -2.8105 -0.2708 -1.6785 C.ar 2 UNK2222222222 -0.2822 21 CD1 2.2053 2.2291 -0.9960 C.ar 1 TYR1111111111 -0.1085 22 CD2 2.9486 1.4774 1.1826 C.ar 1 TYR1111111111 -0.0869 23 CE1 3.3137 1.6331 -1.5933 C.ar 1 TYR1111111111 -0.2960 24 CE2 4.0627 0.8768 0.6118 C.ar 1 TYR1111111111 -0.2343 25 CZ 4.2108 0.9437 -0.7777 C.ar 1 TYR1111111111 0.2793 26 C -4.6730 1.8475 -1.3231 C.3 2 UNK2222222222 -0.2578 27 C -5.5837 0.7077 0.6431 C.3 2 UNK2222222222 -0.2555 28 H 0.3224 -2.1641 1.5967 H 2 UNK2222222222 0.2036 29 H 0.3306 -2.7897 -1.4545 H 2 UNK2222222222 0.1626 30 H -0.3298 -3.7626 -0.1354 H 2 UNK2222222222 0.1631 31 HA -0.5630 1.7246 -0.5152 H 1 TYR1111111111 0.1581 32 HB1 0.8123 2.7272 2.0929 H 1 TYR1111111111 0.1637 33 HB2 0.5205 3.6854 0.6473 H 1 TYR1111111111 0.1724 34 H 0.9968 -0.1602 -0.5562 H 2 UNK2222222222 0.3320 35 H -2.3351 -2.8239 1.1998 H 2 UNK2222222222 0.1577 36 H -0.9984 -1.0757 -2.4959 H 2 UNK2222222222 0.1493 37 H1 -2.4944 1.7421 0.8463 H 1 TYR1111111111 0.2543 38 H2 -1.6826 2.2115 2.1894 H 1 TYR1111111111 0.2670 39 H -4.2974 -1.3628 1.1965 H 2 UNK2222222222 0.1615 40 H -2.9493 0.4095 -2.5128 H 2 UNK2222222222 0.1585 41 HD1 1.4879 2.7697 -1.6130 H 1 TYR1111111111 0.1542 42 HD2 2.8003 1.4216 2.2624 H 1 TYR1111111111 0.1626 43 HE1 3.4667 1.6982 -2.6642 H 1 TYR1111111111 0.1589 44 HE2 4.8029 0.3562 1.2152 H 1 TYR1111111111 0.1790 45 H -3.8046 2.4252 -0.9646 H 2 UNK2222222222 0.1384 46 H -5.5746 2.4716 -1.2080 H 2 UNK2222222222 0.1480 47 H -4.5557 1.6623 -2.4060 H 2 UNK2222222222 0.1518 48 H -6.4191 1.4167 0.5167 H 2 UNK2222222222 0.1490 49 H -6.0357 -0.2638 0.9163 H 2 UNK2222222222 0.1566 50 H -4.9545 1.0563 1.4778 H 2 UNK2222222222 0.1314 51 H 3.6599 -1.8246 -0.7540 H 2 UNK2222222222 0.3687 52 HH 5.4089 0.4238 -2.2419 H 1 TYR1111111111 0.3308 @BOND 1 1 13 2 2 2 17 1 3 2 51 1 4 3 17 2 5 4 25 1 6 4 52 1 7 5 8 1 8 5 13 am 9 5 34 1 10 6 10 1 11 6 37 1 12 6 38 1 13 7 18 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 17 1 18 8 28 1 19 9 12 1 20 9 29 1 21 9 30 1 22 10 11 1 23 10 13 1 24 10 31 1 25 11 14 1 26 11 32 1 27 11 33 1 28 12 15 ar 29 12 16 ar 30 14 21 ar 31 14 22 ar 32 15 19 ar 33 15 35 1 34 16 20 ar 35 16 36 1 36 18 19 ar 37 18 20 ar 38 19 39 1 39 20 40 1 40 21 23 ar 41 21 41 1 42 22 24 ar 43 22 42 1 44 23 25 ar 45 23 43 1 46 24 25 ar 47 24 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1