@MOLECULE atovaquone 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0418 -1.8551 0.0067 O.2 1 UNL111111111 -0.4179 2 O -5.0398 2.5573 -0.0022 O.2 1 UNL111111111 -0.4156 3 C -2.7032 -0.8424 0.0031 C.2 1 UNL111111111 0.4573 4 C -2.1052 0.5069 0.0014 C.2 1 UNL111111111 -0.2105 5 C -2.9087 1.5893 -0.0002 C.2 1 UNL111111111 0.1530 6 C -4.4036 1.5277 -0.0012 C.2 1 UNL111111111 0.4068 7 C -6.3964 0.0585 -0.0032 C.ar 1 UNL111111111 -0.0818 8 C -6.9727 -1.2140 -0.0037 C.ar 1 UNL111111111 -0.1457 9 C -6.1633 -2.3455 -0.0024 C.ar 1 UNL111111111 -0.1212 10 C -4.7717 -2.2148 -0.0002 C.ar 1 UNL111111111 -0.1026 11 C -4.1939 -0.9495 0.0003 C.ar 1 UNL111111111 -0.1057 12 C -5.0098 0.1881 -0.0014 C.ar 1 UNL111111111 -0.1338 13 O -2.3637 2.8239 -0.0016 O.2 1 UNL111111111 -0.4234 14 C -0.0088 0.0055 1.2685 C.3 1 UNL111111111 -0.2756 15 C 1.5138 0.1783 1.2661 C.3 1 UNL111111111 -0.2707 16 C 2.1137 -0.4699 0.0029 C.3 1 UNL111111111 -0.1151 17 C 1.5134 0.1714 -1.2634 C.3 1 UNL111111111 -0.2707 18 C -0.0092 -0.0012 -1.2634 C.3 1 UNL111111111 -0.2757 19 C -0.6122 0.6431 0.0010 C.3 1 UNL111111111 -0.0605 20 CL 8.0705 0.0260 -0.0036 Cl 1 UNL111111111 -0.0975 21 C 3.6107 -0.3335 0.0016 C.ar 1 UNL111111111 -0.0042 22 C 4.2134 0.9284 0.0016 C.ar 1 UNL111111111 -0.1533 23 C 5.6008 1.0491 0.0004 C.ar 1 UNL111111111 -0.1629 24 C 6.3627 -0.1118 -0.0011 C.ar 1 UNL111111111 0.0137 25 C 5.7972 -1.3791 -0.0012 C.ar 1 UNL111111111 -0.1610 26 C 4.4074 -1.4822 0.0003 C.ar 1 UNL111111111 -0.1577 27 H -7.0262 0.9524 -0.0041 H 1 UNL111111111 0.1747 28 H -8.0574 -1.3165 -0.0052 H 1 UNL111111111 0.1582 29 H -6.6122 -3.3389 -0.0029 H 1 UNL111111111 0.1568 30 H -4.1325 -3.1032 0.0012 H 1 UNL111111111 0.1802 31 H -3.0779 3.5289 -0.0011 H 1 UNL111111111 0.3484 32 H -0.2671 -1.0707 1.3157 H 1 UNL111111111 0.1589 33 H -0.4462 0.4685 2.1707 H 1 UNL111111111 0.1359 34 H 1.7762 1.2508 1.3130 H 1 UNL111111111 0.1393 35 H 1.9530 -0.2827 2.1698 H 1 UNL111111111 0.1394 36 H 1.8301 -1.5542 0.0059 H 1 UNL111111111 0.1508 37 H 1.7755 1.2437 -1.3164 H 1 UNL111111111 0.1394 38 H 1.9515 -0.2948 -2.1651 H 1 UNL111111111 0.1394 39 H -0.4472 0.4562 -2.1681 H 1 UNL111111111 0.1359 40 H -0.2678 -1.0775 -1.3041 H 1 UNL111111111 0.1589 41 H -0.3363 1.7317 -0.0019 H 1 UNL111111111 0.1568 42 H 3.5954 1.8259 0.0025 H 1 UNL111111111 0.1603 43 H 6.0692 2.0326 0.0004 H 1 UNL111111111 0.1698 44 H 6.4166 -2.2751 -0.0027 H 1 UNL111111111 0.1697 45 H 3.9432 -2.4679 0.0007 H 1 UNL111111111 0.1596 @BOND 1 1 3 2 2 3 4 1 3 4 19 1 4 4 5 2 5 5 13 1 6 6 5 1 7 6 2 2 8 7 12 ar 9 7 27 1 10 8 7 ar 11 8 28 1 12 9 10 ar 13 9 8 ar 14 9 29 1 15 10 11 ar 16 10 30 1 17 11 3 1 18 11 12 ar 19 12 6 1 20 13 31 1 21 14 15 1 22 14 19 1 23 14 32 1 24 14 33 1 25 15 16 1 26 15 34 1 27 15 35 1 28 16 21 1 29 16 17 1 30 16 36 1 31 17 37 1 32 17 38 1 33 18 17 1 34 18 39 1 35 18 40 1 36 19 18 1 37 19 41 1 38 21 26 ar 39 22 23 ar 40 22 21 ar 41 22 42 1 42 23 24 ar 43 23 43 1 44 24 25 ar 45 24 20 1 46 25 44 1 47 26 25 ar 48 26 45 1