@MOLECULE 3-(3-{[2-(3,4-dihydroxyphenyl)ethyl]amino}butyl)benzamide 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3461 -2.6880 0.3900 O.3 1 UNL1111111111 -0.4235 2 O 5.7434 -1.9955 -0.4188 O.3 1 UNL1111111111 -0.4243 3 O -2.8615 -3.9015 -1.2285 O.2 1 UNL1111111111 -0.5066 4 N 0.0424 3.3056 0.1092 N.3 1 UNL1111111111 -0.5862 5 N -1.2953 -3.4658 0.3284 N.am 1 UNL1111111111 -0.6962 6 C -1.0847 3.5431 -0.8251 C.3 1 UNL1111111111 0.0821 7 C -2.0159 2.3083 -0.8692 C.3 1 UNL1111111111 -0.2751 8 C -2.3945 1.7939 0.5260 C.3 1 UNL1111111111 -0.2851 9 C 1.0444 2.3364 -0.3828 C.3 1 UNL1111111111 -0.0894 10 C -1.8542 4.7845 -0.3444 C.3 1 UNL1111111111 -0.4720 11 C 1.9754 2.0185 0.8081 C.3 1 UNL1111111111 -0.2974 12 C -3.1243 0.4939 0.4218 C.ar 1 UNL1111111111 0.0158 13 C 2.9684 0.9659 0.4362 C.ar 1 UNL1111111111 0.0200 14 C -2.4288 -0.6808 0.1208 C.ar 1 UNL1111111111 -0.1548 15 C -4.5085 0.4501 0.6044 C.ar 1 UNL1111111111 -0.1586 16 C -3.1296 -1.8776 -0.0078 C.ar 1 UNL1111111111 -0.1206 17 C 2.6275 -0.3884 0.5526 C.ar 1 UNL1111111111 -0.2751 18 C 4.2388 1.3305 0.0033 C.ar 1 UNL1111111111 -0.1759 19 C -5.2007 -0.7512 0.4737 C.ar 1 UNL1111111111 -0.1453 20 C -4.5147 -1.9206 0.1584 C.ar 1 UNL1111111111 -0.1206 21 C 3.5793 -1.3566 0.2619 C.ar 1 UNL1111111111 0.2021 22 C 5.1983 0.3597 -0.3001 C.ar 1 UNL1111111111 -0.2382 23 C 4.8735 -0.9829 -0.1643 C.ar 1 UNL1111111111 0.1768 24 C -2.4500 -3.1477 -0.3713 C.2 1 UNL1111111111 0.5861 25 H -0.7142 3.7303 -1.8687 H 1 UNL1111111111 0.1082 26 H -2.9298 2.5608 -1.4389 H 1 UNL1111111111 0.1407 27 H -1.5228 1.4978 -1.4415 H 1 UNL1111111111 0.1425 28 H -2.9913 2.5578 1.0611 H 1 UNL1111111111 0.1470 29 H -1.4723 1.6836 1.1424 H 1 UNL1111111111 0.1800 30 H 0.4853 4.1823 0.3749 H 1 UNL1111111111 0.2587 31 H 0.5282 1.4103 -0.7157 H 1 UNL1111111111 0.1472 32 H 1.6316 2.7106 -1.2463 H 1 UNL1111111111 0.1136 33 H -1.2625 5.6981 -0.4563 H 1 UNL1111111111 0.1408 34 H -2.7813 4.9188 -0.9113 H 1 UNL1111111111 0.1522 35 H -2.1266 4.6925 0.7151 H 1 UNL1111111111 0.1610 36 H 1.3569 1.6945 1.6737 H 1 UNL1111111111 0.1673 37 H 2.4811 2.9414 1.1532 H 1 UNL1111111111 0.1471 38 H -1.3513 -0.6488 -0.0312 H 1 UNL1111111111 0.1597 39 H -5.0518 1.3630 0.8433 H 1 UNL1111111111 0.1527 40 H 1.6316 -0.6714 0.8798 H 1 UNL1111111111 0.1644 41 H 4.4995 2.3822 -0.0971 H 1 UNL1111111111 0.1555 42 H -6.2808 -0.7752 0.6103 H 1 UNL1111111111 0.1540 43 H -5.0504 -2.8621 0.0286 H 1 UNL1111111111 0.1692 44 H 6.1876 0.6588 -0.6340 H 1 UNL1111111111 0.1601 45 H 2.3826 -2.8679 0.5273 H 1 UNL1111111111 0.3127 46 H -0.8471 -4.3452 0.1629 H 1 UNL1111111111 0.3113 47 H -0.9895 -2.9387 1.1142 H 1 UNL1111111111 0.3012 48 H 6.6237 -1.6453 -0.7064 H 1 UNL1111111111 0.3146 @BOND 1 1 21 1 2 1 45 1 3 2 23 1 4 2 48 1 5 3 24 2 6 4 6 1 7 4 9 1 8 4 30 1 9 5 24 am 10 5 46 1 11 5 47 1 12 6 7 1 13 6 10 1 14 6 25 1 15 7 8 1 16 7 26 1 17 7 27 1 18 8 12 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 10 35 1 27 11 13 1 28 11 36 1 29 11 37 1 30 12 14 ar 31 12 15 ar 32 13 17 ar 33 13 18 ar 34 14 16 ar 35 14 38 1 36 15 19 ar 37 15 39 1 38 16 20 ar 39 16 24 1 40 17 21 ar 41 17 40 1 42 18 22 ar 43 18 41 1 44 19 20 ar 45 19 42 1 46 20 43 1 47 21 23 ar 48 22 23 ar 49 22 44 1