@MOLECULE (3s)-2-[(3r)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.9268 0.7171 -1.9299 F 1 UNL1111111111 -0.1808 2 C -5.2131 0.5689 -0.6439 C.ar 1 UNL1111111111 0.1939 3 C -6.4734 0.0808 -0.3072 C.ar 1 UNL1111111111 -0.2121 4 C -6.7941 -0.0330 1.0442 C.ar 1 UNL1111111111 -0.1209 5 C -5.8639 0.3169 2.0220 C.ar 1 UNL1111111111 -0.1725 6 C -4.5980 0.7753 1.6597 C.ar 1 UNL1111111111 -0.1374 7 C -4.2524 0.9158 0.3133 C.ar 1 UNL1111111111 -0.0287 8 C -2.8785 1.3717 -0.0657 C.3 1 UNL1111111111 -0.3018 9 C -1.9052 0.1662 -0.0113 C.3 1 UNL1111111111 0.1137 10 N -2.3733 -0.9132 -0.8849 N.3 1 UNL1111111111 -0.6530 11 C -0.4573 0.6420 -0.3620 C.3 1 UNL1111111111 -0.4342 12 C 0.5175 -0.4925 -0.1330 C.2 1 UNL1111111111 0.6043 13 O 0.1708 -1.5344 0.3986 O.2 1 UNL1111111111 -0.5815 14 N 1.8109 -0.3724 -0.5994 N.am 1 UNL1111111111 -0.5053 15 C 2.3691 0.8910 -1.1018 C.3 1 UNL1111111111 -0.0744 16 C 3.6311 1.3139 -0.3926 C.ar 1 UNL1111111111 -0.0592 17 C 4.0764 2.6266 -0.5617 C.ar 1 UNL1111111111 -0.1623 18 C 5.2432 3.0577 0.0621 C.ar 1 UNL1111111111 -0.1520 19 C 5.9785 2.1684 0.8474 C.ar 1 UNL1111111111 -0.1383 20 C 4.3598 0.4254 0.3991 C.ar 1 UNL1111111111 0.0162 21 C 5.5375 0.8598 1.0153 C.ar 1 UNL1111111111 -0.1700 22 C 3.8775 -0.9706 0.6293 C.3 1 UNL1111111111 -0.3153 23 C 2.8487 -1.3986 -0.4376 C.3 1 UNL1111111111 0.0135 24 C 2.3388 -2.8246 -0.1422 C.2 1 UNL1111111111 0.5735 25 O 2.4343 -3.6742 -1.0030 O.2 1 UNL1111111111 -0.5181 26 N 1.9795 -3.1638 1.1509 N.am 1 UNL1111111111 -0.6377 27 H -7.1865 -0.2096 -1.0747 H 1 UNL1111111111 0.1704 28 H -7.7748 -0.4046 1.3366 H 1 UNL1111111111 0.1510 29 H -6.1245 0.2278 3.0744 H 1 UNL1111111111 0.1511 30 H -3.8683 1.0172 2.4299 H 1 UNL1111111111 0.1529 31 H -2.5295 2.1655 0.6260 H 1 UNL1111111111 0.1493 32 H -2.8597 1.8423 -1.0661 H 1 UNL1111111111 0.1562 33 H -1.8938 -0.2490 1.0336 H 1 UNL1111111111 0.1615 34 H -2.5101 -0.6303 -1.8390 H 1 UNL1111111111 0.2553 35 H -1.7513 -1.7079 -0.8340 H 1 UNL1111111111 0.2795 36 H -0.4274 0.9923 -1.4112 H 1 UNL1111111111 0.1714 37 H -0.1902 1.5057 0.2768 H 1 UNL1111111111 0.1723 38 H 2.5912 0.7633 -2.1948 H 1 UNL1111111111 0.1632 39 H 1.6151 1.7062 -1.0277 H 1 UNL1111111111 0.1528 40 H 3.5122 3.3205 -1.1814 H 1 UNL1111111111 0.1505 41 H 5.5836 4.0832 -0.0631 H 1 UNL1111111111 0.1532 42 H 6.8967 2.5015 1.3279 H 1 UNL1111111111 0.1527 43 H 6.1119 0.1697 1.6316 H 1 UNL1111111111 0.1576 44 H 4.7233 -1.6925 0.6324 H 1 UNL1111111111 0.1739 45 H 3.4358 -1.0361 1.6483 H 1 UNL1111111111 0.1726 46 H 3.3747 -1.4821 -1.4411 H 1 UNL1111111111 0.1816 47 H 1.6065 -4.0881 1.2928 H 1 UNL1111111111 0.3039 48 H 1.5747 -2.4596 1.7429 H 1 UNL1111111111 0.3077 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 27 1 6 4 5 ar 7 4 28 1 8 5 6 ar 9 5 29 1 10 6 7 ar 11 6 30 1 12 7 8 1 13 8 9 1 14 8 31 1 15 8 32 1 16 9 10 1 17 9 11 1 18 9 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 23 1 28 15 16 1 29 15 38 1 30 15 39 1 31 16 17 ar 32 16 20 ar 33 17 18 ar 34 17 40 1 35 18 19 ar 36 18 41 1 37 19 21 ar 38 19 42 1 39 20 21 ar 40 20 22 1 41 21 43 1 42 22 23 1 43 22 44 1 44 22 45 1 45 23 24 1 46 23 46 1 47 24 25 2 48 24 26 am 49 26 47 1 50 26 48 1