@MOLECULE 2-{4-[(4-methyl-1-piperazinyl)carbonyl]phenyl}-4h-chromen-4-one 46 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.6545 -0.3233 1.0024 C.3 1 UNL1 -0.0824 2 C 6.2346 -0.4832 -0.4234 C.3 1 UNL1 -0.1559 3 N 6.0379 0.7850 -1.1693 N.3 1 UNL1 -0.3952 4 C 6.6384 0.6902 -2.5169 C.3 1 UNL1 -0.2839 5 C 4.5945 1.1143 -1.2678 C.3 1 UNL1 -0.1559 6 C 4.0280 1.2819 0.1649 C.3 1 UNL1 -0.0895 7 N 4.2337 0.0615 0.9565 N.am 1 UNL1 -0.4735 8 C 3.2913 -0.9661 0.9429 C.2 1 UNL1 0.5500 9 O 3.6215 -2.1101 1.1795 O.2 1 UNL1 -0.5003 10 C 1.8607 -0.5893 0.7528 C.ar 1 UNL1 -0.0872 11 C 1.1573 -1.1430 -0.3152 C.ar 1 UNL1 -0.1291 12 C -0.1895 -0.8307 -0.4845 C.ar 1 UNL1 -0.1030 13 C 1.2327 0.2576 1.6657 C.ar 1 UNL1 -0.1310 14 C -0.1135 0.5672 1.5001 C.ar 1 UNL1 -0.1152 15 C -0.8198 0.0263 0.4214 C.ar 1 UNL1 -0.0547 16 C -2.2381 0.3542 0.2521 C.ar 1 UNL1 0.2766 17 O -2.9071 -0.7803 -0.1238 O.2 1 UNL1 -0.2692 18 C -4.2613 -0.6921 -0.3184 C.ar 1 UNL1 0.2499 19 C -4.8717 -1.8963 -0.6861 C.ar 1 UNL1 -0.2478 20 C -6.2443 -1.8881 -0.8945 C.ar 1 UNL1 -0.0575 21 C -6.9870 -0.7101 -0.7404 C.ar 1 UNL1 -0.2230 22 C -6.3588 0.4743 -0.3768 C.ar 1 UNL1 -0.0255 23 C -4.9767 0.4937 -0.1616 C.ar 1 UNL1 -0.2612 24 C -4.2658 1.7253 0.2245 C.ar 1 UNL1 0.5002 25 O -4.8310 2.7858 0.3656 O.2 1 UNL1 -0.4521 26 C -2.8260 1.5515 0.4211 C.ar 1 UNL1 -0.4288 27 H 5.7730 -1.2708 1.5756 H 1 UNL1 0.1680 28 H 6.2058 0.4724 1.5540 H 1 UNL1 0.1556 29 H 7.3260 -0.6802 -0.3557 H 1 UNL1 0.1468 30 H 5.7722 -1.3605 -0.9233 H 1 UNL1 0.1304 31 H 6.2083 -0.0949 -3.1564 H 1 UNL1 0.1223 32 H 6.5277 1.6605 -3.0293 H 1 UNL1 0.1475 33 H 7.7210 0.5040 -2.4141 H 1 UNL1 0.1497 34 H 4.4937 2.0749 -1.8172 H 1 UNL1 0.1475 35 H 4.0089 0.3539 -1.8244 H 1 UNL1 0.1220 36 H 4.5613 2.1172 0.6800 H 1 UNL1 0.1640 37 H 2.9541 1.5569 0.1264 H 1 UNL1 0.1470 38 H 1.6550 -1.8275 -1.0034 H 1 UNL1 0.1681 39 H -0.7503 -1.2573 -1.3176 H 1 UNL1 0.1683 40 H 1.7940 0.6671 2.5073 H 1 UNL1 0.1701 41 H -0.6157 1.2240 2.2116 H 1 UNL1 0.1667 42 H -4.2800 -2.8013 -0.7972 H 1 UNL1 0.1777 43 H -6.7526 -2.8102 -1.1804 H 1 UNL1 0.1542 44 H -8.0623 -0.7278 -0.9066 H 1 UNL1 0.1622 45 H -6.9266 1.4018 -0.2533 H 1 UNL1 0.1757 46 H -2.2694 2.4429 0.7029 H 1 UNL1 0.2014 @BOND 1 31 4 1 2 32 4 1 3 4 33 1 4 4 3 1 5 35 5 1 6 34 5 1 7 39 12 1 8 5 3 1 9 5 6 1 10 43 20 1 11 3 2 1 12 38 11 1 13 30 2 1 14 44 21 1 15 20 21 ar 16 20 19 ar 17 42 19 1 18 21 22 ar 19 19 18 ar 20 12 11 ar 21 12 15 ar 22 2 29 1 23 2 1 1 24 22 45 1 25 22 23 ar 26 18 23 ar 27 18 17 ar 28 11 10 ar 29 23 24 ar 30 17 16 ar 31 37 6 1 32 6 36 1 33 6 7 1 34 24 25 2 35 24 26 ar 36 16 26 ar 37 16 15 1 38 26 46 1 39 15 14 ar 40 10 8 1 41 10 13 ar 42 8 7 am 43 8 9 2 44 7 1 1 45 1 28 1 46 1 27 1 47 14 13 ar 48 14 41 1 49 13 40 1