@MOLECULE piperaquine 69 74 0 0 0 SMALL GASTEIGER @ATOM 1 CL -8.6906 3.7975 1.2267 Cl 1 UNL11 -0.0823 2 CL 10.6780 0.9466 -0.1694 Cl 1 UNL11 -0.0811 3 N -2.0938 -2.4479 0.6640 N.3 1 UNL11 -0.4275 4 N 2.1526 -2.3196 0.8082 N.3 1 UNL11 -0.4335 5 N -4.4454 -1.1811 -0.3754 N.pl3 1 UNL11 -0.4329 6 N 4.1000 -0.4185 -0.0540 N.pl3 1 UNL11 -0.4356 7 N -8.3458 -0.2591 -1.7630 N.ar 1 UNL11 -0.4063 8 N 6.1935 3.2328 -0.6134 N.ar 1 UNL11 -0.3964 9 C -0.7020 -2.4628 1.1814 C.3 1 UNL11 -0.1120 10 C 1.5308 -3.6476 1.0306 C.3 1 UNL11 -0.1204 11 C 0.0638 -3.6465 0.5627 C.3 1 UNL11 -0.2843 12 C -2.1439 -1.9243 -0.7242 C.3 1 UNL11 -0.1155 13 C -2.9558 -1.6074 1.5342 C.3 1 UNL11 -0.1179 14 C 3.4596 -2.2208 1.5035 C.3 1 UNL11 -0.1161 15 C 2.3407 -2.0173 -0.6307 C.3 1 UNL11 -0.1170 16 C -3.5980 -2.0286 -1.2443 C.3 1 UNL11 -0.1090 17 C -4.4125 -1.6861 1.0213 C.3 1 UNL11 -0.0993 18 C 3.9641 -0.7634 1.3859 C.3 1 UNL11 -0.0999 19 C 2.7985 -0.5432 -0.7499 C.3 1 UNL11 -0.1070 20 C -5.7492 -0.9083 -0.8556 C.ar 1 UNL11 0.2567 21 C 4.7589 0.8325 -0.2394 C.ar 1 UNL11 0.2422 22 C -6.4165 0.2595 -0.3428 C.ar 1 UNL11 -0.1547 23 C 6.1947 0.8165 -0.2110 C.ar 1 UNL11 -0.1451 24 C -6.3779 -1.6578 -1.8328 C.ar 1 UNL11 -0.3730 25 C 4.1064 2.0226 -0.4868 C.ar 1 UNL11 -0.3570 26 C -7.7308 0.5207 -0.8107 C.ar 1 UNL11 0.1983 27 C 6.8668 2.0524 -0.3961 C.ar 1 UNL11 0.1914 28 C -5.8140 1.1743 0.5591 C.ar 1 UNL11 -0.0790 29 C 6.9563 -0.3700 -0.0513 C.ar 1 UNL11 -0.0748 30 C -7.6802 -1.2857 -2.2610 C.ar 1 UNL11 0.1206 31 C 4.8747 3.2057 -0.6686 C.ar 1 UNL11 0.1122 32 C -8.4587 1.6369 -0.3031 C.ar 1 UNL11 -0.1935 33 C 8.2915 2.0961 -0.3737 C.ar 1 UNL11 -0.1929 34 C -6.5104 2.2580 1.0332 C.ar 1 UNL11 -0.2040 35 C 8.3279 -0.3256 -0.0414 C.ar 1 UNL11 -0.2030 36 C -7.8376 2.4538 0.5975 C.ar 1 UNL11 0.0570 37 C 8.9671 0.9227 -0.1963 C.ar 1 UNL11 0.0566 38 H -0.1596 -1.5106 0.9871 H 1 UNL11 0.1421 39 H -0.7276 -2.5879 2.2853 H 1 UNL11 0.1374 40 H 2.0829 -4.4708 0.5291 H 1 UNL11 0.1169 41 H 1.5610 -3.8592 2.1235 H 1 UNL11 0.1402 42 H -0.4243 -4.5969 0.8544 H 1 UNL11 0.1531 43 H 0.0073 -3.6160 -0.5397 H 1 UNL11 0.1397 44 H -1.4845 -2.5449 -1.3662 H 1 UNL11 0.1363 45 H -1.7925 -0.8724 -0.8004 H 1 UNL11 0.1316 46 H -2.6256 -0.5470 1.5716 H 1 UNL11 0.1287 47 H -2.9142 -2.0117 2.5684 H 1 UNL11 0.1403 48 H 4.2209 -2.9189 1.0946 H 1 UNL11 0.1281 49 H 3.3160 -2.4684 2.5768 H 1 UNL11 0.1393 50 H 1.3740 -2.1426 -1.1608 H 1 UNL11 0.1394 51 H 3.0810 -2.6848 -1.1214 H 1 UNL11 0.1316 52 H -3.6486 -1.6485 -2.2870 H 1 UNL11 0.1446 53 H -3.9186 -3.0934 -1.2466 H 1 UNL11 0.1373 54 H -4.7749 -2.7374 1.0807 H 1 UNL11 0.1414 55 H -5.0763 -1.0707 1.6636 H 1 UNL11 0.1463 56 H 3.2573 -0.0797 1.9069 H 1 UNL11 0.1389 57 H 4.9540 -0.6642 1.8797 H 1 UNL11 0.1456 58 H 2.9390 -0.2781 -1.8197 H 1 UNL11 0.1468 59 H 2.0149 0.1227 -0.3270 H 1 UNL11 0.1339 60 H -5.9206 -2.5400 -2.2657 H 1 UNL11 0.1744 61 H 3.0246 2.0888 -0.5269 H 1 UNL11 0.1755 62 H -4.7725 1.0140 0.8513 H 1 UNL11 0.1733 63 H 6.4262 -1.3222 0.0420 H 1 UNL11 0.1768 64 H -8.1962 -1.8728 -3.0337 H 1 UNL11 0.1725 65 H 4.3735 4.1658 -0.8557 H 1 UNL11 0.1742 66 H -9.4788 1.7978 -0.6591 H 1 UNL11 0.1980 67 H 8.7853 3.0616 -0.5049 H 1 UNL11 0.1981 68 H -6.0504 2.9625 1.7255 H 1 UNL11 0.1766 69 H 8.9192 -1.2341 0.0758 H 1 UNL11 0.1771 @BOND 1 1 36 1 2 2 37 1 3 3 9 1 4 3 12 1 5 3 13 1 6 4 10 1 7 4 14 1 8 4 15 1 9 5 16 1 10 5 17 1 11 5 20 1 12 6 18 1 13 6 19 1 14 6 21 1 15 7 26 ar 16 7 30 ar 17 8 27 ar 18 8 31 ar 19 9 11 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 42 1 26 11 43 1 27 12 16 1 28 12 44 1 29 12 45 1 30 13 17 1 31 13 46 1 32 13 47 1 33 14 18 1 34 14 48 1 35 14 49 1 36 15 19 1 37 15 50 1 38 15 51 1 39 16 52 1 40 16 53 1 41 17 54 1 42 17 55 1 43 18 56 1 44 18 57 1 45 19 58 1 46 19 59 1 47 20 22 ar 48 20 24 ar 49 21 23 ar 50 21 25 ar 51 22 26 ar 52 22 28 ar 53 23 27 ar 54 23 29 ar 55 24 30 ar 56 24 60 1 57 25 31 ar 58 25 61 1 59 26 32 ar 60 27 33 ar 61 28 34 ar 62 28 62 1 63 29 35 ar 64 29 63 1 65 30 64 1 66 31 65 1 67 32 36 ar 68 32 66 1 69 33 37 ar 70 33 67 1 71 34 36 ar 72 34 68 1 73 35 37 ar 74 35 69 1