@MOLECULE n-[(3s,4s)-4-{(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]vinyl}-3-azepanyl]isonicotinamide 64 67 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.3306 -0.2730 0.4840 F 1 UNL1111111111 -0.1387 2 C 3.6434 -0.1703 0.5010 C.ar 1 UNL1111111111 0.2520 3 C 4.3697 -1.2826 0.9140 C.ar 1 UNL1111111111 0.0206 4 O 3.6856 -2.3643 1.3998 O.3 1 UNL1111111111 -0.2988 5 C 3.6150 -3.4374 0.4612 C.3 1 UNL1111111111 -0.2106 6 C 5.7718 -1.2347 0.9511 C.ar 1 UNL1111111111 -0.0555 7 C 6.4246 -0.0780 0.5769 C.ar 1 UNL1111111111 -0.2969 8 C 5.6739 1.0432 0.1626 C.ar 1 UNL1111111111 0.3964 9 O 6.4003 2.1084 -0.1811 O.3 1 UNL1111111111 -0.4637 10 C 4.2623 1.0307 0.1164 C.ar 1 UNL1111111111 -0.4014 11 C 3.5324 2.2213 -0.3231 C.2 1 UNL1111111111 0.5263 12 O 4.1326 3.2277 -0.6673 O.2 1 UNL1111111111 -0.5010 13 C 2.0510 2.2081 -0.3755 C.ar 1 UNL1111111111 -0.1324 14 C 1.4212 2.1036 -1.6156 C.ar 1 UNL1111111111 -0.0999 15 C 0.0325 2.0798 -1.6797 C.ar 1 UNL1111111111 -0.1832 16 C 1.3045 2.3274 0.7950 C.ar 1 UNL1111111111 -0.0907 17 C -0.0860 2.3025 0.7277 C.ar 1 UNL1111111111 -0.1613 18 C -0.7290 2.1600 -0.5061 C.ar 1 UNL1111111111 0.0290 19 C -2.1827 2.0522 -0.6034 C.2 1 UNL1111111111 -0.2207 20 C -2.9272 1.4404 0.3258 C.2 1 UNL1111111111 -0.1201 21 C -4.4003 1.2204 0.1694 C.3 1 UNL1111111111 -0.1490 22 C -5.1268 1.8511 1.3726 C.3 1 UNL1111111111 -0.2689 23 C -6.6240 2.0265 1.1085 C.3 1 UNL1111111111 -0.2744 24 C -7.3311 0.6956 0.7799 C.3 1 UNL1111111111 -0.1015 25 N -7.0137 0.3310 -0.6187 N.3 1 UNL1111111111 -0.5541 26 C -5.9250 -0.6556 -0.7601 C.3 1 UNL1111111111 -0.1408 27 C -4.6851 -0.3110 0.1117 C.3 1 UNL1111111111 0.0857 28 N -3.5401 -1.0274 -0.4750 N.am 1 UNL1111111111 -0.6138 29 C -2.7348 -1.8197 0.3205 C.2 1 UNL1111111111 0.5720 30 O -3.0379 -2.0945 1.4623 O.2 1 UNL1111111111 -0.5012 31 C -1.4976 -2.3367 -0.3368 C.ar 1 UNL1111111111 -0.0522 32 C -1.2538 -3.7077 -0.3345 C.ar 1 UNL1111111111 -0.1931 33 C -0.0717 -4.1660 -0.9307 C.ar 1 UNL1111111111 0.0464 34 N 0.8236 -3.3363 -1.4987 N.ar 1 UNL1111111111 -0.3719 35 C 0.5784 -2.0128 -1.4871 C.ar 1 UNL1111111111 0.0604 36 C -0.5750 -1.4655 -0.9099 C.ar 1 UNL1111111111 -0.2231 37 H 3.1139 -3.1227 -0.4618 H 1 UNL1111111111 0.1512 38 H 4.6091 -3.8377 0.2516 H 1 UNL1111111111 0.1233 39 H 2.9987 -4.1725 0.9925 H 1 UNL1111111111 0.1498 40 H 6.3244 -2.1142 1.2854 H 1 UNL1111111111 0.1683 41 H 7.5106 -0.0015 0.5965 H 1 UNL1111111111 0.1863 42 H 5.8033 2.8884 -0.4711 H 1 UNL1111111111 0.3834 43 H 2.0138 2.0429 -2.5279 H 1 UNL1111111111 0.1572 44 H -0.4634 1.9976 -2.6446 H 1 UNL1111111111 0.1553 45 H 1.8026 2.4312 1.7593 H 1 UNL1111111111 0.1602 46 H -0.6733 2.3923 1.6404 H 1 UNL1111111111 0.1611 47 H -2.6266 2.4731 -1.5069 H 1 UNL1111111111 0.1586 48 H -2.4970 1.0283 1.2413 H 1 UNL1111111111 0.1604 49 H -4.7844 1.6918 -0.7694 H 1 UNL1111111111 0.1704 50 H -4.9631 1.2444 2.2834 H 1 UNL1111111111 0.1427 51 H -4.6789 2.8418 1.5908 H 1 UNL1111111111 0.1430 52 H -7.1069 2.4923 1.9870 H 1 UNL1111111111 0.1319 53 H -6.7750 2.7290 0.2631 H 1 UNL1111111111 0.1559 54 H -7.0425 -0.0875 1.5105 H 1 UNL1111111111 0.1262 55 H -8.4292 0.8328 0.8832 H 1 UNL1111111111 0.1238 56 H -7.8443 0.0056 -1.1094 H 1 UNL1111111111 0.2572 57 H -6.2467 -1.6921 -0.5169 H 1 UNL1111111111 0.1234 58 H -5.6411 -0.6528 -1.8386 H 1 UNL1111111111 0.1459 59 H -4.8480 -0.6950 1.1562 H 1 UNL1111111111 0.1720 60 H -3.2429 -0.7362 -1.3933 H 1 UNL1111111111 0.3143 61 H -1.9538 -4.3992 0.1315 H 1 UNL1111111111 0.1799 62 H 0.1795 -5.2322 -0.9616 H 1 UNL1111111111 0.1705 63 H 1.3392 -1.3804 -1.9599 H 1 UNL1111111111 0.1756 64 H -0.7234 -0.3858 -0.8947 H 1 UNL1111111111 0.1822 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 1 5 3 6 ar 6 4 5 1 7 5 37 1 8 5 38 1 9 5 39 1 10 6 7 ar 11 6 40 1 12 7 8 ar 13 7 41 1 14 8 9 1 15 8 10 ar 16 9 42 1 17 10 11 1 18 11 12 2 19 11 13 1 20 13 14 ar 21 13 16 ar 22 14 15 ar 23 14 43 1 24 15 18 ar 25 15 44 1 26 16 17 ar 27 16 45 1 28 17 18 ar 29 17 46 1 30 18 19 1 31 19 20 2 32 19 47 1 33 20 21 1 34 20 48 1 35 21 22 1 36 21 27 1 37 21 49 1 38 22 23 1 39 22 50 1 40 22 51 1 41 23 24 1 42 23 52 1 43 23 53 1 44 24 25 1 45 24 54 1 46 24 55 1 47 25 26 1 48 25 56 1 49 26 27 1 50 26 57 1 51 26 58 1 52 27 28 1 53 27 59 1 54 28 29 am 55 28 60 1 56 29 30 2 57 29 31 1 58 31 32 ar 59 31 36 ar 60 32 33 ar 61 32 61 1 62 33 34 ar 63 33 62 1 64 34 35 ar 65 35 36 ar 66 35 63 1 67 36 64 1