@MOLECULE albifylline 40 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.5969 -1.0764 0.3099 O.3 1 UNL1 -0.5769 2 O 1.0632 2.2183 0.7224 O.2 1 UNL1 -0.4817 3 O 0.9438 -2.3532 0.5710 O.2 1 UNL1 -0.4937 4 N 1.0079 -0.0638 0.6692 N.ar 1 UNL1 -0.5446 5 N 2.8900 -1.3778 -0.0949 N.ar 1 UNL1 -0.4123 6 N 3.9616 2.0036 -0.3156 N.ar 1 UNL1 -0.2789 7 N 4.8762 -0.0287 -0.7444 N.ar 1 UNL1 -0.4314 8 C -3.7728 0.0945 -0.7738 C.3 1 UNL1 -0.3453 9 C -2.8069 0.0544 0.4141 C.3 1 UNL1 -0.2594 10 C -5.2573 0.1297 -0.3547 C.3 1 UNL1 0.3540 11 C -1.3571 0.0011 -0.0821 C.3 1 UNL1 -0.2924 12 C -0.4019 -0.0544 1.1215 C.3 1 UNL1 -0.0463 13 C -5.5854 1.3119 0.5633 C.3 1 UNL1 -0.5084 14 C -6.1648 0.1222 -1.5906 C.3 1 UNL1 -0.4814 15 C 1.6456 1.1876 0.4743 C.ar 1 UNL1 0.6240 16 C 1.5650 -1.3279 0.3915 C.ar 1 UNL1 0.7011 17 C 2.9911 1.0491 -0.0137 C.ar 1 UNL1 -0.2793 18 C 3.5818 -0.2098 -0.2872 C.ar 1 UNL1 0.3191 19 C 3.5185 -2.6692 -0.3857 C.3 1 UNL1 -0.2079 20 C 5.0779 1.3145 -0.7506 C.ar 1 UNL1 0.1466 21 H -3.5539 0.9722 -1.4095 H 1 UNL1 0.1491 22 H -3.6095 -0.7959 -1.4139 H 1 UNL1 0.1572 23 H -2.9496 0.9466 1.0544 H 1 UNL1 0.1410 24 H -3.0175 -0.8271 1.0498 H 1 UNL1 0.1341 25 H -1.2017 -0.8823 -0.7313 H 1 UNL1 0.1548 26 H -1.1307 0.8878 -0.7055 H 1 UNL1 0.1536 27 H -0.5522 0.8315 1.7837 H 1 UNL1 0.1649 28 H -0.5937 -0.9665 1.7345 H 1 UNL1 0.1636 29 H -6.6551 1.3240 0.8077 H 1 UNL1 0.1589 30 H -5.0444 1.2558 1.5124 H 1 UNL1 0.1497 31 H -5.3381 2.2659 0.0885 H 1 UNL1 0.1537 32 H -5.9762 -0.7646 -2.2082 H 1 UNL1 0.1598 33 H -7.2204 0.0745 -1.2941 H 1 UNL1 0.1612 34 H -6.0185 1.0135 -2.2044 H 1 UNL1 0.1475 35 H -5.0131 -1.2380 1.0719 H 1 UNL1 0.3138 36 H 3.8266 2.9883 -0.2152 H 1 UNL1 0.3347 37 H 3.8353 -2.7093 -1.4450 H 1 UNL1 0.1602 38 H 2.8130 -3.5002 -0.1922 H 1 UNL1 0.1797 39 H 4.4149 -2.8090 0.2479 H 1 UNL1 0.1596 40 H 5.9996 1.7882 -1.0577 H 1 UNL1 0.1981 @BOND 1 32 14 1 2 34 14 1 3 14 33 1 4 14 10 1 5 37 19 1 6 22 8 1 7 21 8 1 8 40 20 1 9 8 10 1 10 8 9 1 11 20 7 ar 12 20 6 ar 13 7 18 ar 14 25 11 1 15 26 11 1 16 19 38 1 17 19 5 1 18 19 39 1 19 10 1 1 20 10 13 1 21 6 36 1 22 6 17 ar 23 18 5 ar 24 18 17 ar 25 5 16 ar 26 11 9 1 27 11 12 1 28 17 15 ar 29 31 13 1 30 1 35 1 31 16 3 2 32 16 4 ar 33 9 24 1 34 9 23 1 35 15 4 ar 36 15 2 2 37 13 29 1 38 13 30 1 39 4 12 1 40 12 28 1 41 12 27 1