@MOLECULE phthalein complexon 78 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.1961 -2.0888 -1.8399 O.3 1 UNL1 -0.3949 2 O -2.6010 2.6039 1.2297 O.3 1 UNL1 -0.4926 3 O 5.9107 0.1038 -0.8171 O.3 1 UNL1 -0.4908 4 O -0.7563 -3.8432 -2.8424 O.2 1 UNL1 -0.4247 5 O -3.1343 -2.8003 0.1426 O.3 1 UNL1 -0.5358 6 O 0.6301 4.7170 -1.3803 O.3 1 UNL1 -0.5682 7 O -3.6061 -1.2732 1.7231 O.2 1 UNL1 -0.4599 8 O 0.7765 2.7045 -0.4381 O.2 1 UNL1 -0.4836 9 O -7.2191 2.9542 -0.4291 O.co2 1 UNL1 -0.5711 10 O 4.7289 1.7537 2.5978 O.2 1 UNL1 -0.4914 11 O -5.1649 2.7417 0.4733 O.co2 1 UNL1 -0.8006 12 O 2.7371 1.5766 1.6887 O.3 1 UNL1 -0.5391 13 N -4.6969 0.3886 -0.3288 N.4 1 UNL1 -0.0519 14 N 3.4833 2.7026 -0.6006 N.3 1 UNL1 -0.4599 15 C 0.5925 -1.6759 -0.4979 C.3 1 UNL1 0.2626 16 C -0.2903 -0.5298 -0.0818 C.ar 1 UNL1 -0.1367 17 C 2.0360 -1.2878 -0.6092 C.ar 1 UNL1 -0.1094 18 C 0.2810 -2.8796 0.3685 C.ar 1 UNL1 -0.0265 19 C -0.3066 -3.8669 -0.4393 C.ar 1 UNL1 -0.1926 20 C -2.2844 0.8050 -0.3551 C.ar 1 UNL1 -0.2910 21 C 3.6407 0.4113 -1.2318 C.ar 1 UNL1 -0.1230 22 C -1.4385 -0.2311 -0.7847 C.ar 1 UNL1 -0.0797 23 C 2.3279 -0.0456 -1.1750 C.ar 1 UNL1 -0.0580 24 C -3.5472 1.0587 -1.0893 C.3 1 UNL1 -0.1344 25 C 3.9202 1.8113 -1.7023 C.3 1 UNL1 -0.0728 26 C 0.0702 0.2272 1.0518 C.ar 1 UNL1 -0.0990 27 C 3.0648 -2.1120 -0.1531 C.ar 1 UNL1 -0.0907 28 C -0.3476 -3.3595 -1.8278 C.2 1 UNL1 0.5875 29 C -0.7132 1.2804 1.4725 C.ar 1 UNL1 -0.0220 30 C 4.3910 -1.6890 -0.2162 C.ar 1 UNL1 -0.1026 31 C 0.4377 -3.0722 1.7263 C.ar 1 UNL1 -0.1549 32 C -1.9085 1.5686 0.7553 C.ar 1 UNL1 0.3418 33 C 4.6580 -0.4186 -0.7474 C.ar 1 UNL1 0.2627 34 C -0.7460 -5.0649 0.0879 C.ar 1 UNL1 -0.0759 35 C -4.6294 -1.1097 -0.4736 C.3 1 UNL1 -0.2641 36 C 2.8239 3.9358 -1.0312 C.3 1 UNL1 -0.1629 37 C -6.0063 0.9226 -0.8020 C.3 1 UNL1 -0.4123 38 C 4.4744 2.8414 0.4692 C.3 1 UNL1 -0.2143 39 C -0.0129 -4.2827 2.2694 C.ar 1 UNL1 -0.1047 40 C -0.5959 -5.2616 1.4666 C.ar 1 UNL1 -0.1879 41 C -0.3613 2.1060 2.6554 C.3 1 UNL1 -0.4318 42 C 5.4947 -2.5447 0.2980 C.3 1 UNL1 -0.4421 43 C -3.7397 -1.6928 0.6069 C.2 1 UNL1 0.6128 44 C 1.3344 3.6654 -0.8934 C.2 1 UNL1 0.6249 45 C -6.1676 2.4186 -0.1778 C.2 1 UNL1 0.7539 46 C 4.0073 2.0115 1.6695 C.2 1 UNL1 0.6353 47 H -1.6956 -0.7964 -1.6831 H 1 UNL1 0.1644 48 H 1.5149 0.5911 -1.5425 H 1 UNL1 0.1836 49 H -3.7701 2.1595 -1.1555 H 1 UNL1 0.2082 50 H -3.5235 0.6865 -2.1359 H 1 UNL1 0.1646 51 H 3.3384 2.0278 -2.6274 H 1 UNL1 0.1496 52 H 4.9929 1.9503 -1.9684 H 1 UNL1 0.1474 53 H -4.5894 0.6507 0.7036 H 1 UNL1 0.3389 54 H 2.2145 1.7970 0.8503 H 1 UNL1 0.3947 55 H 0.9868 -0.0239 1.5956 H 1 UNL1 0.1776 56 H 2.8340 -3.0921 0.2669 H 1 UNL1 0.1607 57 H 0.8904 -2.3086 2.3595 H 1 UNL1 0.1810 58 H -4.2642 -1.3980 -1.4902 H 1 UNL1 0.2091 59 H -5.6485 -1.5612 -0.3769 H 1 UNL1 0.2016 60 H 3.0897 4.8158 -0.3990 H 1 UNL1 0.1756 61 H 3.0585 4.2377 -2.0779 H 1 UNL1 0.1689 62 H -1.1920 -5.8300 -0.5482 H 1 UNL1 0.1714 63 H -6.8597 0.3358 -0.4313 H 1 UNL1 0.1732 64 H -6.0745 0.9942 -1.8944 H 1 UNL1 0.1727 65 H 4.6257 3.8907 0.8024 H 1 UNL1 0.1635 66 H 5.4852 2.4674 0.1691 H 1 UNL1 0.1811 67 H 0.0967 -4.4588 3.3408 H 1 UNL1 0.1597 68 H -0.9340 -6.1960 1.9131 H 1 UNL1 0.1602 69 H 0.6676 1.9314 3.0050 H 1 UNL1 0.1673 70 H -0.4571 3.1820 2.4358 H 1 UNL1 0.1681 71 H -1.0430 1.9014 3.4966 H 1 UNL1 0.1658 72 H 5.1402 -3.5375 0.6146 H 1 UNL1 0.1646 73 H 5.9749 -2.0952 1.1821 H 1 UNL1 0.1613 74 H 6.2674 -2.7249 -0.4636 H 1 UNL1 0.1531 75 H -3.5631 2.6844 0.9036 H 1 UNL1 0.4012 76 H 6.5924 -0.4945 -0.4230 H 1 UNL1 0.3384 77 H -2.4920 -3.2153 0.7875 H 1 UNL1 0.3764 78 H -0.3511 4.6170 -1.2606 H 1 UNL1 0.3684 @BOND 1 4 28 2 2 51 25 1 3 50 24 1 4 61 36 1 5 52 25 1 6 64 37 1 7 1 28 1 8 1 15 1 9 28 19 1 10 25 21 1 11 25 14 1 12 47 22 1 13 48 23 1 14 58 35 1 15 6 78 1 16 6 44 1 17 21 23 ar 18 21 33 ar 19 23 17 ar 20 49 24 1 21 24 20 1 22 24 13 1 23 36 44 1 24 36 14 1 25 36 60 1 26 44 8 2 27 3 33 1 28 3 76 1 29 37 63 1 30 37 13 1 31 37 45 1 32 22 20 ar 33 22 16 ar 34 33 30 ar 35 17 15 1 36 17 27 ar 37 14 38 1 38 62 34 1 39 15 16 1 40 15 18 1 41 35 59 1 42 35 13 1 43 35 43 1 44 74 42 1 45 19 34 ar 46 19 18 ar 47 9 45 ar 48 20 32 ar 49 13 53 1 50 30 27 ar 51 30 42 1 52 45 11 ar 53 27 56 1 54 16 26 ar 55 34 40 ar 56 5 43 1 57 5 77 1 58 66 38 1 59 42 72 1 60 42 73 1 61 18 31 ar 62 38 65 1 63 38 46 1 64 43 7 2 65 32 2 1 66 32 29 ar 67 54 12 1 68 75 2 1 69 26 29 ar 70 26 55 1 71 40 68 1 72 40 39 ar 73 29 41 1 74 46 12 1 75 46 10 2 76 31 39 ar 77 31 57 1 78 39 67 1 79 70 41 1 80 41 69 1 81 41 71 1