@MOLECULE n-[(4-cyanophenyl)carbamoyl]-beta-alanine 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6662 -1.7523 0.0748 O.2 1 UNL11111111111 -0.5356 2 O 5.5737 0.7791 -1.2951 O.3 1 UNL11111111111 -0.5490 3 O 4.0382 1.5290 0.1321 O.2 1 UNL11111111111 -0.5433 4 N 2.1762 -0.3442 1.0622 N.am 1 UNL11111111111 -0.6012 5 N -0.0505 0.3398 0.7606 N.am 1 UNL11111111111 -0.5816 6 N -6.6324 0.1179 -0.8109 N.1 1 UNL11111111111 -0.2545 7 C 3.2856 -1.2264 0.6884 C.3 1 UNL11111111111 -0.0373 8 C 3.9603 -0.7837 -0.6256 C.3 1 UNL11111111111 -0.3973 9 C -1.4089 0.2229 0.4193 C.ar 1 UNL11111111111 0.2841 10 C 0.9090 -0.6715 0.5703 C.2 1 UNL11111111111 0.7134 11 C -2.2248 1.3399 0.6994 C.ar 1 UNL11111111111 -0.2802 12 C -1.9631 -0.9167 -0.1845 C.ar 1 UNL11111111111 -0.2465 13 C -3.5728 1.3077 0.3789 C.ar 1 UNL11111111111 -0.0410 14 C -3.3143 -0.9377 -0.5003 C.ar 1 UNL11111111111 -0.0429 15 C 4.4782 0.6129 -0.5188 C.2 1 UNL11111111111 0.6620 16 C -4.1251 0.1693 -0.2213 C.ar 1 UNL11111111111 -0.1144 17 C -5.5049 0.1394 -0.5456 C.1 1 UNL11111111111 0.1260 18 H 4.0204 -1.2193 1.5277 H 1 UNL11111111111 0.1539 19 H 2.9184 -2.2786 0.5868 H 1 UNL11111111111 0.1804 20 H 3.2330 -0.8440 -1.4696 H 1 UNL11111111111 0.2011 21 H 4.7719 -1.4928 -0.9015 H 1 UNL11111111111 0.1942 22 H 2.4458 0.6260 1.2139 H 1 UNL11111111111 0.3294 23 H 0.2276 1.1932 1.2396 H 1 UNL11111111111 0.3195 24 H -1.8026 2.2287 1.1627 H 1 UNL11111111111 0.1654 25 H -1.3463 -1.7925 -0.4071 H 1 UNL11111111111 0.2078 26 H -4.2071 2.1697 0.5954 H 1 UNL11111111111 0.1616 27 H -3.7480 -1.8245 -0.9686 H 1 UNL11111111111 0.1648 28 H 5.9453 1.6984 -1.2743 H 1 UNL11111111111 0.3612 @BOND 1 1 10 2 2 2 15 1 3 2 28 1 4 3 15 2 5 4 7 1 6 4 10 am 7 4 22 1 8 5 9 1 9 5 10 am 10 5 23 1 11 6 17 3 12 7 8 1 13 7 18 1 14 7 19 1 15 8 15 1 16 8 20 1 17 8 21 1 18 9 11 ar 19 9 12 ar 20 11 13 ar 21 11 24 1 22 12 14 ar 23 12 25 1 24 13 16 ar 25 13 26 1 26 14 16 ar 27 14 27 1 28 16 17 1