@MOLECULE protirelin 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2590 -1.3415 1.2481 O.2 1 UNL1111111111 -0.5546 2 O 3.9032 -1.6314 1.2737 O.2 1 UNL1111111111 -0.5067 3 O -1.8659 0.2084 -1.3307 O.2 1 UNL1111111111 -0.5132 4 O -5.4455 -2.1356 -1.2062 O.2 1 UNL1111111111 -0.4994 5 N 1.7646 -1.0765 -0.3956 N.am 1 UNL1111111111 -0.4793 6 N -1.1166 0.9041 0.6915 N.am 1 UNL1111111111 -0.5783 7 N -4.4434 -0.1711 -0.6139 N.am 1 UNL1111111111 -0.5895 8 N 3.6488 -3.8685 1.1389 N.am 1 UNL1111111111 -0.7048 9 N 2.1648 3.9283 0.0742 N.ar 1 UNL1111111111 -0.3723 10 N 0.3532 5.1957 -0.3076 N.ar 1 UNL1111111111 -0.3720 11 C 2.2354 -2.4585 -0.3015 C.3 1 UNL1111111111 0.0192 12 C 2.8783 -2.7703 -1.6713 C.3 1 UNL1111111111 -0.2858 13 C 2.4035 -0.3504 -1.5025 C.3 1 UNL1111111111 -0.0495 14 C 3.2335 -1.4002 -2.2757 C.3 1 UNL1111111111 -0.2726 15 C 0.2679 0.8383 0.2215 C.3 1 UNL1111111111 0.0220 16 C 0.7656 -0.6125 0.4152 C.2 1 UNL1111111111 0.5443 17 C -3.5231 0.3215 0.4148 C.3 1 UNL1111111111 0.0049 18 C 3.3189 -2.5716 0.7838 C.2 1 UNL1111111111 0.5633 19 C 1.1628 1.8081 1.0200 C.3 1 UNL1111111111 -0.2858 20 C -3.5854 -0.7337 1.5545 C.3 1 UNL1111111111 -0.2853 21 C -2.1045 0.4384 -0.1642 C.2 1 UNL1111111111 0.5371 22 C -4.3049 -1.9538 0.9535 C.3 1 UNL1111111111 -0.3578 23 C -4.8048 -1.5052 -0.4038 C.2 1 UNL1111111111 0.5956 24 C 1.0537 3.1826 0.4896 C.ar 1 UNL1111111111 -0.0040 25 C -0.0570 3.9936 0.2481 C.ar 1 UNL1111111111 -0.0632 26 C 1.6889 5.1506 -0.4108 C.ar 1 UNL1111111111 0.0752 27 H 1.3692 -3.1338 -0.0701 H 1 UNL1111111111 0.1770 28 H 3.7690 -3.4139 -1.5782 H 1 UNL1111111111 0.1534 29 H 2.1739 -3.3191 -2.3198 H 1 UNL1111111111 0.1568 30 H 3.0569 0.4527 -1.1028 H 1 UNL1111111111 0.1375 31 H 1.6337 0.1165 -2.1525 H 1 UNL1111111111 0.1461 32 H 3.0135 -1.3721 -3.3550 H 1 UNL1111111111 0.1506 33 H 4.3128 -1.1941 -2.1654 H 1 UNL1111111111 0.1503 34 H 0.2809 1.1100 -0.8738 H 1 UNL1111111111 0.1927 35 H -3.8681 1.3265 0.7645 H 1 UNL1111111111 0.1686 36 H 0.8984 1.7869 2.1038 H 1 UNL1111111111 0.1805 37 H 2.2121 1.4385 0.9966 H 1 UNL1111111111 0.1730 38 H -4.1475 -0.3267 2.4128 H 1 UNL1111111111 0.1533 39 H -2.5855 -1.0131 1.9322 H 1 UNL1111111111 0.1673 40 H -1.2473 0.8972 1.6957 H 1 UNL1111111111 0.3180 41 H -5.1398 -2.3049 1.5843 H 1 UNL1111111111 0.1761 42 H -3.6251 -2.8211 0.8326 H 1 UNL1111111111 0.1805 43 H -4.4150 0.2334 -1.5370 H 1 UNL1111111111 0.3322 44 H 4.3542 -4.0307 1.8272 H 1 UNL1111111111 0.3127 45 H 3.1600 -4.6680 0.8047 H 1 UNL1111111111 0.3042 46 H 3.1107 3.6327 0.1392 H 1 UNL1111111111 0.3127 47 H -1.0929 3.7898 0.4305 H 1 UNL1111111111 0.1841 48 H 2.3202 5.9277 -0.8025 H 1 UNL1111111111 0.1848 @BOND 1 1 16 2 2 2 18 2 3 3 21 2 4 4 23 2 5 5 11 1 6 5 13 1 7 5 16 am 8 6 15 1 9 6 21 am 10 6 40 1 11 7 17 1 12 7 23 am 13 7 43 1 14 8 18 am 15 8 44 1 16 8 45 1 17 9 24 ar 18 9 26 ar 19 9 46 1 20 10 25 ar 21 10 26 ar 22 11 12 1 23 11 18 1 24 11 27 1 25 12 14 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 15 16 1 34 15 19 1 35 15 34 1 36 17 20 1 37 17 21 1 38 17 35 1 39 19 24 1 40 19 36 1 41 19 37 1 42 20 22 1 43 20 38 1 44 20 39 1 45 22 23 1 46 22 41 1 47 22 42 1 48 24 25 ar 49 25 47 1 50 26 48 1