@MOLECULE 2-{[(2e)-3-(4-pentylphenyl)-2-propenoyl]amino}benzoic acid 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4483 -2.2860 -0.3660 O.2 1 UNL1111111111 -0.5069 2 O 5.5831 3.2413 0.3194 O.3 1 UNL1111111111 -0.5429 3 O 3.4881 2.5280 0.3978 O.2 1 UNL1111111111 -0.5757 4 N 3.0608 -0.1000 -0.0482 N.am 1 UNL1111111111 -0.5745 5 C -6.3049 0.3914 -0.2509 C.3 1 UNL1111111111 -0.2614 6 C -7.7800 0.7683 -0.0755 C.3 1 UNL1111111111 -0.2711 7 C -5.8208 -0.4718 0.9259 C.3 1 UNL1111111111 -0.2968 8 C -8.2614 1.6278 -1.2524 C.3 1 UNL1111111111 -0.2499 9 C -4.3667 -0.7817 0.7541 C.ar 1 UNL1111111111 0.0421 10 C -3.3977 0.0428 1.3301 C.ar 1 UNL1111111111 -0.1920 11 C -3.9713 -1.8894 -0.0015 C.ar 1 UNL1111111111 -0.1899 12 C -9.7326 2.0069 -1.0843 C.3 1 UNL1111111111 -0.4412 13 C -1.6483 -1.3368 0.3879 C.ar 1 UNL1111111111 -0.0714 14 C -2.0459 -0.2314 1.1467 C.ar 1 UNL1111111111 -0.1106 15 C -2.6215 -2.1692 -0.1786 C.ar 1 UNL1111111111 -0.1190 16 C -0.2382 -1.6484 0.1777 C.2 1 UNL1111111111 -0.0141 17 C 0.7248 -0.7182 0.0871 C.2 1 UNL1111111111 -0.3158 18 C 4.4428 -0.2134 -0.2094 C.ar 1 UNL1111111111 0.3224 19 C 5.2452 0.9499 -0.0718 C.ar 1 UNL1111111111 -0.2972 20 C 2.1223 -1.1429 -0.1331 C.2 1 UNL1111111111 0.6095 21 C 5.0737 -1.4397 -0.5051 C.ar 1 UNL1111111111 -0.2718 22 C 6.6372 0.8553 -0.2279 C.ar 1 UNL1111111111 -0.0062 23 C 6.4476 -1.5028 -0.6532 C.ar 1 UNL1111111111 -0.0313 24 C 7.2399 -0.3568 -0.5151 C.ar 1 UNL1111111111 -0.2527 25 C 4.6592 2.2505 0.2289 C.2 1 UNL1111111111 0.6806 26 H -6.1591 -0.1540 -1.2026 H 1 UNL1111111111 0.1419 27 H -5.6836 1.3039 -0.3287 H 1 UNL1111111111 0.1429 28 H -8.4005 -0.1436 0.0036 H 1 UNL1111111111 0.1371 29 H -7.9237 1.3161 0.8745 H 1 UNL1111111111 0.1373 30 H -6.4208 -1.4023 0.9857 H 1 UNL1111111111 0.1516 31 H -6.0063 0.0547 1.8836 H 1 UNL1111111111 0.1516 32 H -8.1183 1.0815 -2.2040 H 1 UNL1111111111 0.1350 33 H -7.6426 2.5417 -1.3322 H 1 UNL1111111111 0.1353 34 H -3.7006 0.9047 1.9216 H 1 UNL1111111111 0.1565 35 H -4.7241 -2.5334 -0.4524 H 1 UNL1111111111 0.1567 36 H -10.3731 1.1192 -1.0383 H 1 UNL1111111111 0.1423 37 H -10.0823 2.6212 -1.9215 H 1 UNL1111111111 0.1417 38 H -9.8968 2.5801 -0.1651 H 1 UNL1111111111 0.1425 39 H -1.2968 0.4146 1.6050 H 1 UNL1111111111 0.1581 40 H -2.3206 -3.0357 -0.7675 H 1 UNL1111111111 0.1552 41 H 0.0058 -2.7172 0.0823 H 1 UNL1111111111 0.1741 42 H 0.5227 0.3484 0.1548 H 1 UNL1111111111 0.1772 43 H 2.7097 0.8486 0.1639 H 1 UNL1111111111 0.3537 44 H 4.4801 -2.3514 -0.6196 H 1 UNL1111111111 0.2072 45 H 7.2507 1.7558 -0.1201 H 1 UNL1111111111 0.1695 46 H 6.9216 -2.4596 -0.8814 H 1 UNL1111111111 0.1512 47 H 8.3178 -0.4235 -0.6332 H 1 UNL1111111111 0.1598 48 H 5.1774 4.1239 0.5221 H 1 UNL1111111111 0.3593 @BOND 1 1 20 2 2 2 25 1 3 2 48 1 4 3 25 2 5 4 18 1 6 4 20 am 7 4 43 1 8 5 6 1 9 5 7 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 28 1 14 6 29 1 15 7 9 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 10 ar 22 9 11 ar 23 10 14 ar 24 10 34 1 25 11 15 ar 26 11 35 1 27 12 36 1 28 12 37 1 29 12 38 1 30 13 14 ar 31 13 15 ar 32 13 16 1 33 14 39 1 34 15 40 1 35 16 17 2 36 16 41 1 37 17 20 1 38 17 42 1 39 18 19 ar 40 18 21 ar 41 19 22 ar 42 19 25 1 43 21 23 ar 44 21 44 1 45 22 24 ar 46 22 45 1 47 23 24 ar 48 23 46 1 49 24 47 1