@MOLECULE dipropylcyclopentylxanthine 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.8358 -2.8166 0.0103 O.2 1 UNL1 -0.4879 2 O 3.0444 1.5209 0.8172 O.2 1 UNL1 -0.5002 3 N -1.0792 -1.8045 -0.0758 N.ar 1 UNL1 -0.3037 4 N -1.5339 0.3963 0.2470 N.ar 1 UNL1 -0.4600 5 N 0.8093 1.1245 0.6352 N.ar 1 UNL1 -0.4333 6 N 2.4405 -0.6580 0.4492 N.ar 1 UNL1 -0.5453 7 C -3.5076 -1.1281 -0.2104 C.3 1 UNL1 -0.1090 8 C -4.1194 -0.2468 -1.3218 C.3 1 UNL1 -0.2602 9 C -4.3353 -0.7873 1.0482 C.3 1 UNL1 -0.2611 10 C -5.6116 -0.1276 -0.9686 C.3 1 UNL1 -0.2615 11 C -5.7491 -0.4767 0.5281 C.3 1 UNL1 -0.2614 12 C -2.0655 -0.8317 -0.0117 C.ar 1 UNL1 0.2692 13 C 0.1403 -1.1645 0.1526 C.ar 1 UNL1 -0.2800 14 C -0.1689 0.2023 0.3535 C.ar 1 UNL1 0.3281 15 C 1.4841 -1.6718 0.1810 C.ar 1 UNL1 0.6290 16 C 0.4916 2.5615 0.7031 C.3 1 UNL1 -0.0438 17 C 2.1618 0.7109 0.6292 C.ar 1 UNL1 0.7012 18 C 3.8728 -1.0295 0.4020 C.3 1 UNL1 -0.0460 19 C 0.4252 3.1777 -0.7051 C.3 1 UNL1 -0.2770 20 C 4.4426 -0.7965 -1.0079 C.3 1 UNL1 -0.2732 21 C 0.0732 4.6589 -0.6049 C.3 1 UNL1 -0.4345 22 C 5.9116 -1.2071 -1.0502 C.3 1 UNL1 -0.4359 23 H -3.6558 -2.2046 -0.4697 H 1 UNL1 0.1487 24 H -3.9572 -0.6728 -2.3214 H 1 UNL1 0.1364 25 H -3.6418 0.7530 -1.3254 H 1 UNL1 0.1647 26 H -3.9090 0.0975 1.5607 H 1 UNL1 0.1632 27 H -4.3304 -1.6068 1.7805 H 1 UNL1 0.1364 28 H -6.2191 -0.8092 -1.5854 H 1 UNL1 0.1319 29 H -5.9831 0.8889 -1.1757 H 1 UNL1 0.1369 30 H -6.2001 0.3560 1.0912 H 1 UNL1 0.1369 31 H -6.4186 -1.3408 0.6671 H 1 UNL1 0.1323 32 H -1.1737 -2.7844 -0.2402 H 1 UNL1 0.3331 33 H -0.4868 2.6777 1.2279 H 1 UNL1 0.1631 34 H 1.2708 3.0691 1.3198 H 1 UNL1 0.1667 35 H 4.4300 -0.4264 1.1559 H 1 UNL1 0.1607 36 H 3.9706 -2.1019 0.6938 H 1 UNL1 0.1659 37 H 1.3942 3.0446 -1.2240 H 1 UNL1 0.1501 38 H -0.3297 2.6438 -1.3159 H 1 UNL1 0.1527 39 H 3.8600 -1.3739 -1.7515 H 1 UNL1 0.1482 40 H 4.3318 0.2699 -1.2874 H 1 UNL1 0.1511 41 H -0.9015 4.8099 -0.1258 H 1 UNL1 0.1452 42 H 0.8208 5.2138 -0.0259 H 1 UNL1 0.1452 43 H 0.0223 5.1208 -1.5977 H 1 UNL1 0.1437 44 H 6.5154 -0.6181 -0.3499 H 1 UNL1 0.1451 45 H 6.0424 -2.2658 -0.7969 H 1 UNL1 0.1449 46 H 6.3338 -1.0571 -2.0508 H 1 UNL1 0.1435 @BOND 1 24 8 1 2 46 22 1 3 39 20 1 4 43 21 1 5 28 10 1 6 25 8 1 7 8 10 1 8 8 7 1 9 38 19 1 10 40 20 1 11 37 19 1 12 29 10 1 13 22 20 1 14 22 45 1 15 22 44 1 16 20 18 1 17 10 11 1 18 19 21 1 19 19 16 1 20 21 41 1 21 21 42 1 22 23 7 1 23 32 3 1 24 7 12 1 25 7 9 1 26 3 12 ar 27 3 13 ar 28 12 4 ar 29 1 15 2 30 13 15 ar 31 13 14 ar 32 15 6 ar 33 4 14 ar 34 14 5 ar 35 18 6 1 36 18 36 1 37 18 35 1 38 6 17 ar 39 11 31 1 40 11 9 1 41 11 30 1 42 17 5 ar 43 17 2 2 44 5 16 1 45 16 33 1 46 16 34 1 47 9 26 1 48 9 27 1