@MOLECULE lumefantrine 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 CL -2.1782 3.5421 1.1070 Cl 1 UNL11 -0.0816 2 CL 0.6858 -6.0406 -0.7632 Cl 1 UNL11 -0.0903 3 CL -7.8046 1.8227 -0.1816 Cl 1 UNL11 -0.0846 4 O 2.5818 1.9871 1.5852 O.3 1 UNL11 -0.5636 5 N 4.2834 0.9976 -0.3618 N.3 1 UNL11 -0.4538 6 C 2.8247 0.8207 -0.5320 C.3 1 UNL11 -0.1773 7 C 2.2034 0.8130 0.8940 C.3 1 UNL11 0.1483 8 C 0.7043 0.8244 0.7844 C.ar 1 UNL11 -0.0095 9 C -0.0235 -0.3100 0.4614 C.ar 1 UNL11 -0.0624 10 C 4.9905 -0.3000 -0.2428 C.3 1 UNL11 -0.1079 11 C 4.8632 1.8534 -1.4243 C.3 1 UNL11 -0.1126 12 C -1.4421 -0.2360 0.3019 C.ar 1 UNL11 0.0095 13 C 0.3813 -1.6970 0.2130 C.ar 1 UNL11 -0.0071 14 C -1.9648 -1.5605 -0.0822 C.2 1 UNL11 -0.0231 15 C -0.7856 -2.4452 -0.1280 C.ar 1 UNL11 -0.0026 16 C 6.2141 -0.1026 0.6721 C.3 1 UNL11 -0.2815 17 C 4.6157 3.3294 -1.0573 C.3 1 UNL11 -0.2840 18 C 0.0187 2.0338 0.9906 C.ar 1 UNL11 -0.1468 19 C -2.1193 0.9504 0.4986 C.ar 1 UNL11 -0.1766 20 C 5.0284 4.2429 -2.2160 C.3 1 UNL11 -0.2546 21 C 6.8938 -1.4469 0.9509 C.3 1 UNL11 -0.2541 22 C -1.3559 2.0650 0.8502 C.ar 1 UNL11 0.0279 23 C 1.6139 -2.3201 0.2724 C.ar 1 UNL11 -0.1401 24 C -0.7088 -3.7897 -0.4327 C.ar 1 UNL11 -0.1688 25 C -3.2237 -1.9301 -0.3474 C.2 1 UNL11 -0.1242 26 C 1.7058 -3.6850 -0.0354 C.ar 1 UNL11 -0.1618 27 C 0.5578 -4.3764 -0.3819 C.ar 1 UNL11 0.0244 28 C 4.8334 5.7120 -1.8413 C.3 1 UNL11 -0.4354 29 C 8.1135 -1.2520 1.8514 C.3 1 UNL11 -0.4388 30 C -4.3692 -1.0199 -0.3084 C.ar 1 UNL11 -0.0190 31 C -5.0967 -0.8659 0.8750 C.ar 1 UNL11 -0.1332 32 C -4.7196 -0.3047 -1.4575 C.ar 1 UNL11 -0.1346 33 C -6.1716 0.0194 0.9195 C.ar 1 UNL11 -0.1639 34 C -5.7928 0.5824 -1.4240 C.ar 1 UNL11 -0.1645 35 C -6.4932 0.7253 -0.2328 C.ar 1 UNL11 0.0226 36 H 2.3932 1.6751 -1.0997 H 1 UNL11 0.1590 37 H 2.5426 -0.0933 -1.0907 H 1 UNL11 0.1358 38 H 2.5708 -0.0414 1.5087 H 1 UNL11 0.1375 39 H 5.3010 -0.7116 -1.2254 H 1 UNL11 0.1184 40 H 4.3152 -1.0552 0.2151 H 1 UNL11 0.1328 41 H 4.4480 1.6250 -2.4283 H 1 UNL11 0.1194 42 H 5.9578 1.6712 -1.4892 H 1 UNL11 0.1368 43 H 5.1806 3.5848 -0.1411 H 1 UNL11 0.1465 44 H 3.5517 3.4936 -0.7996 H 1 UNL11 0.1523 45 H 5.8961 0.3750 1.6195 H 1 UNL11 0.1545 46 H 6.9292 0.6047 0.2151 H 1 UNL11 0.1401 47 H 0.5850 2.9312 1.2665 H 1 UNL11 0.2017 48 H -3.2007 1.0213 0.3854 H 1 UNL11 0.1842 49 H 6.0846 4.0606 -2.4889 H 1 UNL11 0.1335 50 H 6.1802 -2.1448 1.4294 H 1 UNL11 0.1357 51 H 4.4351 4.0036 -3.1194 H 1 UNL11 0.1338 52 H 7.1988 -1.9261 0.0016 H 1 UNL11 0.1319 53 H 2.5116 -1.7774 0.5635 H 1 UNL11 0.1633 54 H -1.5923 -4.3673 -0.6980 H 1 UNL11 0.1746 55 H 3.5280 2.1864 1.3718 H 1 UNL11 0.3494 56 H -3.4694 -2.9617 -0.6204 H 1 UNL11 0.1701 57 H 2.6741 -4.1843 0.0037 H 1 UNL11 0.1722 58 H 5.4515 5.9919 -0.9808 H 1 UNL11 0.1439 59 H 7.8351 -0.8002 2.8106 H 1 UNL11 0.1457 60 H 8.6065 -2.2058 2.0682 H 1 UNL11 0.1404 61 H 5.1062 6.3728 -2.6715 H 1 UNL11 0.1402 62 H 3.7901 5.9249 -1.5804 H 1 UNL11 0.1461 63 H 8.8571 -0.5972 1.3833 H 1 UNL11 0.1434 64 H -4.8151 -1.4286 1.7653 H 1 UNL11 0.1679 65 H -4.1454 -0.4339 -2.3750 H 1 UNL11 0.1665 66 H -6.7373 0.1532 1.8417 H 1 UNL11 0.1743 67 H -6.0665 1.1511 -2.3126 H 1 UNL11 0.1737 @BOND 1 51 20 1 2 61 28 1 3 49 20 1 4 41 11 1 5 65 32 1 6 67 34 1 7 20 28 1 8 20 17 1 9 28 62 1 10 28 58 1 11 42 11 1 12 32 34 ar 13 32 30 ar 14 11 17 1 15 11 5 1 16 34 35 ar 17 39 10 1 18 36 6 1 19 37 6 1 20 17 44 1 21 17 43 1 22 2 27 1 23 54 24 1 24 56 25 1 25 6 5 1 26 6 7 1 27 24 27 ar 28 24 15 ar 29 27 26 ar 30 5 10 1 31 25 30 1 32 25 14 2 33 30 31 ar 34 10 40 1 35 10 16 1 36 35 3 1 37 35 33 ar 38 15 14 1 39 15 13 ar 40 14 12 1 41 26 57 1 42 26 23 ar 43 52 21 1 44 13 23 ar 45 13 9 1 46 46 16 1 47 23 53 1 48 12 9 ar 49 12 19 ar 50 48 19 1 51 9 8 ar 52 19 22 ar 53 16 21 1 54 16 45 1 55 8 7 1 56 8 18 ar 57 22 18 ar 58 22 1 1 59 31 33 ar 60 31 64 1 61 7 38 1 62 7 4 1 63 33 66 1 64 21 50 1 65 21 29 1 66 18 47 1 67 55 4 1 68 63 29 1 69 29 60 1 70 29 59 1