@MOLECULE cipamfylline 37 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1199 1.9897 1.2597 O.2 1 UNL1 -0.4998 2 O -1.8008 -2.3932 0.1407 O.2 1 UNL1 -0.4963 3 N 0.7549 0.7490 0.8938 N.ar 1 UNL1 -0.4240 4 N -1.4626 -0.2230 0.7717 N.ar 1 UNL1 -0.5350 5 N 1.2516 -2.6104 -0.1952 N.ar 1 UNL1 -0.3334 6 N 2.5836 -0.7923 0.2244 N.ar 1 UNL1 -0.5109 7 N 3.6427 -2.8354 -0.6064 N.pl3 1 UNL1 -0.5817 8 C 1.5498 2.7096 -0.3630 C.3 1 UNL1 -0.1832 9 C -3.3874 0.6393 -0.4956 C.3 1 UNL1 -0.1779 10 C 2.7841 3.4510 -0.8302 C.3 1 UNL1 -0.3145 11 C 2.3443 2.1998 -1.5467 C.3 1 UNL1 -0.3113 12 C -4.7778 0.3171 -1.0000 C.3 1 UNL1 -0.3184 13 C -3.5721 -0.2413 -1.7132 C.3 1 UNL1 -0.3106 14 C 1.6030 1.9539 0.9493 C.3 1 UNL1 -0.0404 15 C -2.9229 0.0162 0.8053 C.3 1 UNL1 -0.0416 16 C -0.6526 0.9092 0.9702 C.ar 1 UNL1 0.7036 17 C 1.2612 -0.4454 0.4449 C.ar 1 UNL1 0.3586 18 C -1.0095 -1.4993 0.3383 C.ar 1 UNL1 0.6377 19 C 0.4165 -1.5546 0.1995 C.ar 1 UNL1 -0.2913 20 C 2.5440 -2.1070 -0.1699 C.ar 1 UNL1 0.4355 21 H 0.5653 3.1586 -0.5470 H 1 UNL1 0.1734 22 H -2.9988 1.6555 -0.6368 H 1 UNL1 0.1702 23 H 3.6881 3.4357 -0.2285 H 1 UNL1 0.1554 24 H 2.6743 4.4182 -1.3120 H 1 UNL1 0.1551 25 H 1.9217 2.2615 -2.5444 H 1 UNL1 0.1557 26 H 2.9287 1.2856 -1.4441 H 1 UNL1 0.1725 27 H -5.3700 1.0982 -1.4673 H 1 UNL1 0.1541 28 H -5.4216 -0.3481 -0.4321 H 1 UNL1 0.1558 29 H -3.3473 -1.3054 -1.6403 H 1 UNL1 0.1724 30 H -3.2974 0.1322 -2.6942 H 1 UNL1 0.1534 31 H 1.2359 2.6013 1.7845 H 1 UNL1 0.1703 32 H 2.6434 1.6373 1.2047 H 1 UNL1 0.1684 33 H -3.4346 -0.9573 1.0020 H 1 UNL1 0.1707 34 H -3.1590 0.6912 1.6639 H 1 UNL1 0.1646 35 H 0.9279 -3.5098 -0.4766 H 1 UNL1 0.3393 36 H 3.7140 -3.7874 -0.2892 H 1 UNL1 0.2923 37 H 4.5225 -2.3354 -0.5639 H 1 UNL1 0.3114 @BOND 1 30 13 1 2 25 11 1 3 13 29 1 4 13 12 1 5 13 9 1 6 11 26 1 7 11 10 1 8 11 8 1 9 27 12 1 10 24 10 1 11 12 9 1 12 12 28 1 13 10 8 1 14 10 23 1 15 22 9 1 16 7 37 1 17 7 36 1 18 7 20 1 19 21 8 1 20 9 15 1 21 35 5 1 22 8 14 1 23 5 20 ar 24 5 19 ar 25 20 6 ar 26 2 18 2 27 19 18 ar 28 19 17 ar 29 6 17 ar 30 18 4 ar 31 17 3 ar 32 4 15 1 33 4 16 ar 34 15 33 1 35 15 34 1 36 3 14 1 37 3 16 ar 38 14 32 1 39 14 31 1 40 16 1 2