@MOLECULE (2z)-4-(dodecylamino)-4-oxo-2-butenoic acid 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.1195 -1.5005 -0.4682 O.2 1 UNL111111111 -0.5227 2 O -4.2919 3.1694 -0.9180 O.3 1 UNL111111111 -0.5287 3 O -3.1952 1.7068 0.3551 O.2 1 UNL111111111 -0.5286 4 N -4.1990 -0.9340 0.6007 N.am 1 UNL111111111 -0.5700 5 C 2.6358 -0.7223 -0.5263 C.3 1 UNL111111111 -0.2716 6 C 3.8001 -0.2910 0.3747 C.3 1 UNL111111111 -0.2718 7 C 1.3282 -0.7758 0.2741 C.3 1 UNL111111111 -0.2732 8 C 5.1044 -0.1961 -0.4269 C.3 1 UNL111111111 -0.2725 9 C 0.1685 -1.2622 -0.6043 C.3 1 UNL111111111 -0.2684 10 C 6.2780 0.1631 0.4933 C.3 1 UNL111111111 -0.2747 11 C -1.1325 -1.3180 0.2074 C.3 1 UNL111111111 -0.2740 12 C 7.5724 0.3256 -0.3134 C.3 1 UNL111111111 -0.2722 13 C -2.2699 -1.9163 -0.6280 C.3 1 UNL111111111 -0.3021 14 C 8.7587 0.6154 0.6162 C.3 1 UNL111111111 -0.2510 15 C -3.5245 -2.1829 0.2219 C.3 1 UNL111111111 -0.0721 16 C 10.0442 0.8183 -0.1860 C.3 1 UNL111111111 -0.4398 17 C -5.4706 -0.6798 0.1549 C.2 1 UNL111111111 0.5490 18 C -6.1046 0.6110 0.5682 C.2 1 UNL111111111 -0.1369 19 C -5.6050 1.8413 0.4614 C.2 1 UNL111111111 -0.2400 20 C -4.2497 2.1712 -0.0060 C.2 1 UNL111111111 0.6501 21 H 2.5320 -0.0216 -1.3753 H 1 UNL111111111 0.1367 22 H 2.8494 -1.7112 -0.9728 H 1 UNL111111111 0.1355 23 H 3.5742 0.6844 0.8448 H 1 UNL111111111 0.1370 24 H 3.9184 -1.0094 1.2075 H 1 UNL111111111 0.1360 25 H 1.0957 0.2241 0.6863 H 1 UNL111111111 0.1389 26 H 1.4465 -1.4440 1.1476 H 1 UNL111111111 0.1362 27 H 5.3064 -1.1547 -0.9400 H 1 UNL111111111 0.1363 28 H 5.0030 0.5608 -1.2266 H 1 UNL111111111 0.1364 29 H 0.4029 -2.2602 -1.0192 H 1 UNL111111111 0.1358 30 H 0.0429 -0.5914 -1.4745 H 1 UNL111111111 0.1374 31 H 6.0567 1.0962 1.0441 H 1 UNL111111111 0.1363 32 H 6.4069 -0.6205 1.2631 H 1 UNL111111111 0.1362 33 H -1.4026 -0.2988 0.5485 H 1 UNL111111111 0.1457 34 H -0.9782 -1.9155 1.1254 H 1 UNL111111111 0.1373 35 H 7.7704 -0.5884 -0.9036 H 1 UNL111111111 0.1364 36 H 7.4602 1.1430 -1.0495 H 1 UNL111111111 0.1364 37 H -2.5173 -1.2450 -1.4721 H 1 UNL111111111 0.1507 38 H -1.9413 -2.8675 -1.0900 H 1 UNL111111111 0.1476 39 H 8.5497 1.5130 1.2282 H 1 UNL111111111 0.1336 40 H 8.8882 -0.2171 1.3334 H 1 UNL111111111 0.1334 41 H -3.2571 -2.7275 1.1565 H 1 UNL111111111 0.1414 42 H -4.2329 -2.8407 -0.3386 H 1 UNL111111111 0.1690 43 H 10.2832 -0.0642 -0.7897 H 1 UNL111111111 0.1423 44 H 9.9598 1.6715 -0.8682 H 1 UNL111111111 0.1422 45 H 10.8981 1.0071 0.4737 H 1 UNL111111111 0.1399 46 H -3.6092 -0.1868 0.9515 H 1 UNL111111111 0.3344 47 H -7.1261 0.4488 0.9447 H 1 UNL111111111 0.1880 48 H -6.2009 2.7258 0.7247 H 1 UNL111111111 0.1954 49 H -3.3962 3.4336 -1.2555 H 1 UNL111111111 0.3590 @BOND 1 30 9 1 2 37 13 1 3 21 5 1 4 49 2 1 5 28 8 1 6 38 13 1 7 36 12 1 8 29 9 1 9 22 5 1 10 27 8 1 11 2 20 1 12 35 12 1 13 44 16 1 14 43 16 1 15 13 11 1 16 13 15 1 17 9 11 1 18 9 7 1 19 5 7 1 20 5 6 1 21 1 17 2 22 8 6 1 23 8 10 1 24 42 15 1 25 12 10 1 26 12 14 1 27 16 45 1 28 16 14 1 29 20 3 2 30 20 19 1 31 17 18 1 32 17 4 am 33 11 33 1 34 11 34 1 35 15 4 1 36 15 41 1 37 7 25 1 38 7 26 1 39 6 23 1 40 6 24 1 41 19 18 2 42 19 48 1 43 10 31 1 44 10 32 1 45 18 47 1 46 4 46 1 47 14 39 1 48 14 40 1