@MOLECULE 4-(2-{4-[(2e)-3-(4-chlorophenyl)-2-propen-1-yl]-1-piperazinyl}ethyl)benzoic acid 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -8.6542 2.8145 0.0599 Cl 1 UNL1 -0.0658 2 O 9.5121 0.8618 0.4201 O.co2 1 UNL1 -0.7082 3 O 8.4999 2.7548 1.0796 O.co2 1 UNL1 -0.7098 4 N 1.5320 -1.6930 -0.2185 N.4 1 UNL1 -0.1135 5 N -1.2022 -2.1872 0.5665 N.3 1 UNL1 -0.4163 6 C 1.1755 -2.5875 0.9532 C.3 1 UNL1 -0.1788 7 C 0.4378 -0.6587 -0.3976 C.3 1 UNL1 -0.1750 8 C -0.9070 -1.3660 -0.6296 C.3 1 UNL1 -0.1523 9 C -0.1893 -3.2570 0.7082 C.3 1 UNL1 -0.1516 10 C 2.8748 -1.0216 0.0220 C.3 1 UNL1 -0.1715 11 C 3.4369 -0.4330 -1.2769 C.3 1 UNL1 -0.3009 12 C -2.5806 -2.7385 0.5265 C.3 1 UNL1 -0.1213 13 C 4.7789 0.1360 -0.9007 C.ar 1 UNL1 -0.0754 14 C -3.5624 -1.6058 0.5944 C.2 1 UNL1 -0.1687 15 C 4.8562 1.4370 -0.4002 C.ar 1 UNL1 -0.2056 16 C 5.9185 -0.6640 -0.9947 C.ar 1 UNL1 -0.2039 17 C -4.6409 -1.5431 -0.1939 C.2 1 UNL1 -0.1593 18 C 6.0818 1.9245 0.0462 C.ar 1 UNL1 -0.1108 19 C 7.1403 -0.1664 -0.5475 C.ar 1 UNL1 -0.1103 20 C 7.2128 1.1153 -0.0104 C.ar 1 UNL1 -0.0995 21 C -5.6186 -0.4582 -0.1220 C.ar 1 UNL1 -0.0221 22 C -5.2106 0.8643 0.0832 C.ar 1 UNL1 -0.1356 23 C -6.9790 -0.7557 -0.2732 C.ar 1 UNL1 -0.1300 24 C 8.5715 1.6425 0.5589 C.2 1 UNL1 0.7201 25 C -6.1522 1.8892 0.1405 C.ar 1 UNL1 -0.1650 26 C -7.9298 0.2590 -0.2122 C.ar 1 UNL1 -0.1629 27 C -7.4940 1.5629 -0.0080 C.ar 1 UNL1 0.0250 28 H 1.5921 -2.2764 -1.0883 H 1 UNL1 0.2918 29 H 0.6923 0.0109 -1.2501 H 1 UNL1 0.1808 30 H 0.3800 -0.0198 0.5177 H 1 UNL1 0.1959 31 H 1.1324 -1.9714 1.8853 H 1 UNL1 0.1974 32 H 1.9721 -3.3515 1.0959 H 1 UNL1 0.1768 33 H -0.4516 -3.8778 1.6002 H 1 UNL1 0.1770 34 H -0.1491 -3.9553 -0.1547 H 1 UNL1 0.1323 35 H -0.9093 -1.9407 -1.5798 H 1 UNL1 0.1327 36 H -1.7115 -0.5948 -0.7366 H 1 UNL1 0.1857 37 H 3.5927 -1.7718 0.4349 H 1 UNL1 0.1874 38 H 2.7697 -0.2285 0.7985 H 1 UNL1 0.1879 39 H 3.5459 -1.1975 -2.0694 H 1 UNL1 0.1488 40 H 2.7881 0.3571 -1.6991 H 1 UNL1 0.1495 41 H -2.7202 -3.3836 1.4312 H 1 UNL1 0.1656 42 H -2.7562 -3.3904 -0.3578 H 1 UNL1 0.1302 43 H -3.3391 -0.8552 1.3545 H 1 UNL1 0.1722 44 H 3.9750 2.0654 -0.3578 H 1 UNL1 0.1266 45 H 5.8601 -1.6618 -1.4123 H 1 UNL1 0.1278 46 H -4.8599 -2.3154 -0.9358 H 1 UNL1 0.1590 47 H 6.1803 2.9364 0.4530 H 1 UNL1 0.1861 48 H 8.0556 -0.7650 -0.6030 H 1 UNL1 0.1866 49 H -4.1529 1.0971 0.1941 H 1 UNL1 0.1543 50 H -7.2961 -1.7859 -0.4333 H 1 UNL1 0.1615 51 H -5.8357 2.9210 0.2987 H 1 UNL1 0.1768 52 H -8.9904 0.0288 -0.3243 H 1 UNL1 0.1784 @BOND 1 39 11 1 2 40 11 1 3 35 8 1 4 45 16 1 5 11 13 1 6 11 10 1 7 29 7 1 8 28 4 1 9 16 13 ar 10 16 19 ar 11 46 17 1 12 13 15 ar 13 36 8 1 14 8 7 1 15 8 5 1 16 48 19 1 17 19 20 ar 18 50 23 1 19 15 44 1 20 15 18 ar 21 7 4 1 22 7 30 1 23 42 12 1 24 52 26 1 25 23 26 ar 26 23 21 ar 27 4 10 1 28 4 6 1 29 26 27 ar 30 17 21 1 31 17 14 2 32 34 9 1 33 21 22 ar 34 20 18 ar 35 20 24 1 36 27 1 1 37 27 25 ar 38 10 37 1 39 10 38 1 40 18 47 1 41 22 25 ar 42 22 49 1 43 25 51 1 44 2 24 ar 45 12 5 1 46 12 14 1 47 12 41 1 48 24 3 ar 49 5 9 1 50 14 43 1 51 9 6 1 52 9 33 1 53 6 32 1 54 6 31 1