@MOLECULE (2e)-3-[3,5-dimethoxy-4-(octyloxy)phenyl]-1-[4-(3,4-dimethylphenyl)-1-piperazinyl]-2-propen-1-one 81 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.5201 -3.0118 0.4255 C.ar 1 UNL1 -0.3479 2 C -0.8191 -1.3065 -1.1646 C.ar 1 UNL1 -0.3524 3 C 8.0398 1.1919 -0.1267 C.ar 1 UNL1 -0.2391 4 C 6.0609 2.4513 0.4802 C.ar 1 UNL1 -0.2640 5 C 6.8634 3.5635 0.7241 C.ar 1 UNL1 -0.1224 6 C -4.9729 -0.1908 0.0463 C.3 1 UNL1 -0.0559 7 C -6.4168 -0.0079 -0.4224 C.3 1 UNL1 -0.2911 8 C -7.1025 1.1003 0.3809 C.3 1 UNL1 -0.2636 9 C -8.5494 1.2831 -0.0953 C.3 1 UNL1 -0.2686 10 C -9.2492 2.3929 0.6985 C.3 1 UNL1 -0.2760 11 C -10.6980 2.5617 0.2234 C.3 1 UNL1 -0.2734 12 C -11.4009 3.6814 1.0021 C.3 1 UNL1 -0.2518 13 C 10.3111 2.2112 -0.0699 C.3 1 UNL1 -0.4481 14 C -3.6477 -4.1476 1.8758 C.3 1 UNL1 -0.2152 15 C -1.6062 0.7954 -2.8624 C.3 1 UNL1 -0.2171 16 C 9.0777 4.7128 0.8247 C.3 1 UNL1 -0.4366 17 C -12.8484 3.8446 0.5374 C.3 1 UNL1 -0.4397 18 C -3.1731 -1.5321 -0.5797 C.ar 1 UNL1 -0.0241 19 C -2.8433 -2.5809 0.2967 C.ar 1 UNL1 0.2406 20 C -2.1468 -0.8917 -1.2951 C.ar 1 UNL1 0.2354 21 C -0.5258 -2.3661 -0.3068 C.ar 1 UNL1 0.0980 22 C 6.6467 1.2570 0.0467 C.ar 1 UNL1 0.1796 23 C 8.8347 2.3047 0.1260 C.ar 1 UNL1 0.0518 24 C 8.2447 3.5057 0.5536 C.ar 1 UNL1 -0.0387 25 O 3.5198 -3.2779 1.5134 O.2 1 UNL1 -0.5145 26 C 4.4527 0.3147 -0.5302 C.3 1 UNL1 -0.1384 27 C 6.1429 -1.0568 0.5867 C.3 1 UNL1 -0.1301 28 C 3.8731 -0.9626 -1.1930 C.3 1 UNL1 -0.0830 29 C 5.5384 -2.3295 -0.0566 C.3 1 UNL1 -0.0822 30 C 3.1847 -2.5291 0.6180 C.2 1 UNL1 0.5678 31 O -4.4799 -1.2234 -0.8258 O.3 1 UNL1 -0.3015 32 O -3.9072 -3.0826 0.9679 O.3 1 UNL1 -0.2667 33 O -2.5828 0.1329 -2.0679 O.3 1 UNL1 -0.2679 34 C 0.8662 -2.8132 -0.1675 C.2 1 UNL1 -0.0875 35 C 1.7861 -2.0661 0.4446 C.2 1 UNL1 -0.2651 36 N 5.8997 0.0960 -0.3166 N.pl3 1 UNL1 -0.4257 37 N 4.1102 -2.1404 -0.3508 N.am 1 UNL1 -0.4797 38 H -1.2571 -3.8301 1.0874 H 1 UNL1 0.1775 39 H -0.0236 -0.8237 -1.7189 H 1 UNL1 0.1700 40 H 1.0883 -3.7952 -0.5956 H 1 UNL1 0.1712 41 H 4.3211 1.1788 -1.2177 H 1 UNL1 0.1515 42 H 3.9036 0.5405 0.4081 H 1 UNL1 0.1274 43 H 5.7082 -0.8956 1.5969 H 1 UNL1 0.1368 44 H 7.2371 -1.1917 0.7203 H 1 UNL1 0.1516 45 H 8.4896 0.2675 -0.4847 H 1 UNL1 0.1666 46 H 2.7916 -0.8351 -1.4039 H 1 UNL1 0.1458 47 H 4.3769 -1.1344 -2.1746 H 1 UNL1 0.1615 48 H 6.0605 -2.5624 -1.0122 H 1 UNL1 0.1538 49 H 5.6753 -3.2030 0.6218 H 1 UNL1 0.1692 50 H 1.5670 -1.1010 0.9007 H 1 UNL1 0.1782 51 H 4.9904 2.5264 0.6400 H 1 UNL1 0.1554 52 H 6.3977 4.4899 1.0586 H 1 UNL1 0.1505 53 H -4.3647 0.7182 -0.0894 H 1 UNL1 0.1241 54 H -4.9064 -0.5394 1.0898 H 1 UNL1 0.1256 55 H 10.6465 2.8848 -0.8727 H 1 UNL1 0.1593 56 H 10.8554 2.4944 0.8431 H 1 UNL1 0.1587 57 H 10.6398 1.1990 -0.3399 H 1 UNL1 0.1542 58 H -4.6505 -4.3529 2.2751 H 1 UNL1 0.1538 59 H -3.2599 -5.0256 1.3503 H 1 UNL1 0.1381 60 H -2.9738 -3.8283 2.6766 H 1 UNL1 0.1367 61 H -1.1391 0.1039 -3.5703 H 1 UNL1 0.1374 62 H -2.2160 1.5356 -3.3990 H 1 UNL1 0.1543 63 H -0.8616 1.2936 -2.2350 H 1 UNL1 0.1335 64 H 9.6616 5.0041 -0.0607 H 1 UNL1 0.1546 65 H 8.4764 5.5852 1.1126 H 1 UNL1 0.1503 66 H 9.7908 4.5301 1.6422 H 1 UNL1 0.1553 67 H -6.4286 0.2255 -1.5054 H 1 UNL1 0.1541 68 H -6.9648 -0.9652 -0.3211 H 1 UNL1 0.1537 69 H -7.0866 0.8558 1.4596 H 1 UNL1 0.1365 70 H -6.5458 2.0502 0.2740 H 1 UNL1 0.1360 71 H -8.5652 1.5228 -1.1752 H 1 UNL1 0.1380 72 H -9.1057 0.3330 0.0121 H 1 UNL1 0.1383 73 H -9.2301 2.1578 1.7788 H 1 UNL1 0.1356 74 H -8.6994 3.3456 0.5855 H 1 UNL1 0.1353 75 H -10.7189 2.7852 -0.8595 H 1 UNL1 0.1368 76 H -11.2509 1.6118 0.3466 H 1 UNL1 0.1370 77 H -11.3750 3.4622 2.0862 H 1 UNL1 0.1333 78 H -10.8526 4.6333 0.8723 H 1 UNL1 0.1330 79 H -12.9015 4.0836 -0.5306 H 1 UNL1 0.1424 80 H -13.4265 2.9281 0.6993 H 1 UNL1 0.1424 81 H -13.3514 4.6519 1.0808 H 1 UNL1 0.1397 @BOND 1 61 15 1 2 62 15 1 3 15 63 1 4 15 33 1 5 47 28 1 6 33 20 1 7 39 2 1 8 67 7 1 9 46 28 1 10 20 2 ar 11 20 18 ar 12 41 26 1 13 28 26 1 14 28 37 1 15 71 9 1 16 2 21 ar 17 48 29 1 18 55 13 1 19 75 11 1 20 31 18 1 21 31 6 1 22 40 34 1 23 18 19 ar 24 79 17 1 25 26 36 1 26 26 42 1 27 45 3 1 28 7 68 1 29 7 6 1 30 7 8 1 31 37 29 1 32 37 30 am 33 57 13 1 34 36 22 1 35 36 27 1 36 21 34 1 37 21 1 ar 38 34 35 2 39 3 22 ar 40 3 23 ar 41 9 72 1 42 9 8 1 43 9 10 1 44 53 6 1 45 13 23 1 46 13 56 1 47 64 16 1 48 29 27 1 49 29 49 1 50 6 54 1 51 22 4 ar 52 23 24 ar 53 11 76 1 54 11 10 1 55 11 12 1 56 70 8 1 57 19 1 ar 58 19 32 1 59 8 69 1 60 1 38 1 61 35 30 1 62 35 50 1 63 4 51 1 64 4 5 ar 65 17 80 1 66 17 12 1 67 17 81 1 68 24 5 ar 69 24 16 1 70 74 10 1 71 27 44 1 72 27 43 1 73 30 25 2 74 10 73 1 75 5 52 1 76 16 65 1 77 16 66 1 78 78 12 1 79 32 14 1 80 12 77 1 81 59 14 1 82 14 58 1 83 14 60 1