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docking.html
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<!DOCTYPE html>
<html>
<head>
<title>Docking Example</title>
<meta name="apple-mobile-web-app-capable" content="yes">
<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0, minimum-scale=1.0, user-scalable=no, minimal-ui">
<script src="../build/3Dmol.js"></script>
<style>
* {margin:0; padding:0}
</style>
<script>
var glviewer = null;
$(document).ready(function() {
try {
glviewer = $3Dmol.createViewer("gldiv", {defaultcolors: $3Dmol.rasmolElementColors});
glviewer.setBackgroundColor(0xffffff);
var rec = glviewer.addModel($('#rec').val(),'pdb');
var lig = glviewer.addModel($('#lig').val(),'pdb');
rec.setStyle({}, {cartoon: {}});
lig.setStyle({}, {stick: {radius:0.15}});
glviewer.addSurface($3Dmol.SurfaceType.MS,{colorscheme: 'whiteCarbon',opacity:0.95},{model: rec}, {model: rec});
glviewer.zoomTo();
var sdfs = $('#docked').val().split('$$$$\n');
var sdfmodels = [];
for(var i = 0; i < sdfs.length; i++) {
if(sdfs[i].length > 0) {
var m = glviewer.addModel(sdfs[i],"sdf");
m.setStyle({},{stick:{colorscheme:"greenCarbon"}});
m.hide();
sdfmodels.push(m);
}
}
var currmol = 0;
var display = function() {
sdfmodels[currmol].hide();
currmol = (currmol+1) % sdfmodels.length;
sdfmodels[currmol].show();
glviewer.render();
};
setInterval(display, 500);
glviewer.render();
}
catch (e) {
console.error("Could not instantiate viewer from supplied url: '" + e + "'");
}
});
</script>
</head>
<body>
<div id='gldiv' style="width: 100%; height: 100vh;"></div>
<textarea style="display: none;" id="docked">
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
5.9063 24.9584 25.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7041 24.1561 26.7625 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3137 24.9723 28.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6843 25.1844 28.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7356 26.0149 27.8889 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1258 25.0806 26.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 23.9905 25.9254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 22.8071 25.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 21.8496 25.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 22.8588 24.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 24.2052 28.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9504 26.3491 28.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2497 25.1328 29.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 25.9109 30.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 26.6958 30.7444 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8370 27.7677 29.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0139 28.6064 30.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2228 27.7337 31.8944 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0305 26.5789 32.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6985 25.8368 31.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 28.5919 29.2913 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 29.2876 28.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 29.0778 27.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 30.3429 27.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 28.5816 33.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 29.3423 30.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 25.5825 33.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 25.6243 32.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 24.2063 24.7618 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6273 24.3604 21.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9008 25.5399 22.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2417 25.2652 23.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7494 24.8542 23.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4797 23.8858 22.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1783 24.4097 21.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3585 25.7246 22.4745 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9478 26.9262 22.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3285 27.8881 22.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4231 26.8477 22.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2163 26.4191 24.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2627 24.7279 20.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 23.7807 21.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 24.6034 22.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 6 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 1 0 0 0
32 33 1 0 0 0 0
33 29 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-8.38766
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
3.3700 27.1632 29.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9596 27.2558 29.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8025 26.6615 28.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1649 25.2439 28.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6181 25.3309 27.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9221 25.7676 28.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 28.6367 29.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 29.1060 30.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 28.4577 31.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3167 30.5118 30.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1800 26.6026 28.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 23.9696 27.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 23.9292 25.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8147 24.4653 26.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 24.7111 25.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9539 24.2139 25.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5792 24.7319 24.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6295 24.5738 23.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1598 24.9605 23.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6964 24.3281 24.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6452 24.7862 26.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8950 24.4454 27.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4099 23.4994 26.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5403 25.3965 28.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0987 25.4428 22.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7703 23.9638 24.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 24.4634 22.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9508 23.6359 21.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 27.7470 30.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 27.3592 33.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7210 26.6910 33.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5918 27.1244 32.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7874 26.9192 31.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3111 27.3413 31.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3210 26.7429 32.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 27.0520 35.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 26.2226 36.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 25.1874 36.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 26.7900 37.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 26.3454 32.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 26.8703 34.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 26.8404 30.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 25.6027 29.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 1 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 6 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 1 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 6 0 0 0
32 33 1 0 0 0 0
33 29 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-8.23042
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
3.5697 27.3380 28.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2157 25.7502 28.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5273 25.0081 27.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0657 25.8470 26.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3954 27.3662 27.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0675 27.9858 27.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 25.1193 29.4999 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 25.0740 30.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 25.4664 30.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 24.4845 31.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 23.6523 27.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 28.0658 25.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 27.8072 24.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 25.3223 26.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7582 24.8619 24.7824 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6973 24.4227 23.7774 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3545 23.7899 22.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5746 24.6223 22.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4975 25.1486 23.2150 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7193 25.7845 24.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 23.4094 24.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 23.0722 24.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 23.7238 23.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 21.7958 24.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 23.7808 21.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 23.7321 21.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4486 26.2177 22.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6374 25.6475 22.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 28.0428 28.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8650 30.1624 32.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6359 29.3016 32.5345 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3198 28.3334 31.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2621 29.1328 30.0650 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3510 30.1898 29.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4163 31.0363 31.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 28.5959 33.8000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 28.2691 34.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 28.5674 34.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 27.5094 35.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 27.6958 31.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 31.0452 33.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 31.1070 28.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 30.4557 27.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 6 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 1 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 1 0 0 0
32 33 1 0 0 0 0
33 29 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-8.13124
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
6.9109 25.0463 26.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3931 24.4184 26.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4358 25.4928 27.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1326 25.8915 28.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5928 26.5205 28.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4251 25.3739 27.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9017 24.0465 25.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 22.9940 24.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 22.2609 25.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6165 22.8794 23.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 24.9006 27.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1317 27.0535 29.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6425 26.1233 30.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 26.8809 29.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 26.9087 30.2176 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2154 28.0788 31.1948 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1367 27.8375 32.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8240 27.3320 31.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0246 26.2561 30.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0374 26.6730 29.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6012 28.1014 31.8547 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 29.2191 31.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 30.1508 31.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4248 29.1443 32.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 26.7315 32.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 29.0864 32.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 26.0665 29.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 27.1532 29.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8186 24.0457 25.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 26.5894 24.8267 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2605 25.8824 23.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9661 25.2168 24.0243 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2387 24.3605 25.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1202 24.9925 26.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3368 25.5082 25.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0412 26.8716 22.5319 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8511 27.0034 21.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7923 26.3614 21.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3896 28.0289 20.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4558 24.3200 23.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1105 27.1547 24.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5746 24.0066 27.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4892 23.6316 28.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 1 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 6 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 6 0 0 0
31 32 1 0 0 0 0
32 40 1 6 0 0 0
32 33 1 0 0 0 0
33 29 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-8.05080
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
4.9441 26.6243 29.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7333 26.1466 28.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2183 24.8939 27.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5809 25.3595 27.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6664 25.7581 28.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1579 27.0264 28.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 25.7952 29.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 26.6542 29.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 27.7616 29.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 26.0415 30.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 24.5605 26.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9997 26.0124 27.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7705 27.0554 26.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 24.3504 26.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5705 24.1651 24.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4171 24.0512 23.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9430 23.6577 22.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2044 24.4845 22.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2354 24.6675 23.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5797 25.1120 24.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 22.9581 24.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 22.8566 24.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 23.7351 23.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 21.5247 24.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9050 23.8017 21.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 23.9215 21.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2499 25.7507 22.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3363 25.2516 22.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 27.7935 30.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 31.8801 30.9522 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3846 31.5208 29.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0923 30.0429 29.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0934 29.2383 30.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3600 29.7851 31.6004 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6779 31.2200 31.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 32.3515 28.7986 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 32.7585 27.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 32.5021 26.8485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 33.5358 27.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 29.5805 27.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 33.2711 30.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 29.1363 32.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 28.2097 31.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 6 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 6 0 0 0
32 33 1 0 0 0 0
33 29 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-7.95888
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
3.3566 27.3127 28.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9570 25.7251 28.5143 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2219 24.9395 28.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6883 25.7188 26.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0746 27.2449 27.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7777 27.9013 27.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 25.1534 29.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 25.1011 30.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 25.4374 30.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 24.5824 32.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 23.5786 27.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 27.8847 25.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 28.8583 25.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 25.1452 26.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1922 24.6959 26.4866 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2954 24.8342 25.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5314 24.1382 25.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8468 24.4727 27.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6243 24.4547 28.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5594 25.2214 27.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 24.1595 24.1884 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3113 24.8484 23.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0854 25.9766 23.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 24.0350 21.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7902 23.4790 27.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6406 24.5925 25.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9414 25.1143 29.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1258 24.5442 30.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 28.0595 29.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 30.3522 32.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8546 29.4777 32.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4376 28.4548 31.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1962 29.1942 30.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2172 30.2678 29.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3993 31.1663 30.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3052 28.8339 33.8604 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 28.7857 34.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 29.2897 35.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 28.0317 36.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 27.7923 31.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 31.2857 33.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7571 31.1268 28.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 30.4520 27.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 6 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 6 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 1 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 1 0 0 0
32 33 1 0 0 0 0
33 29 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-7.89075
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
3.4462 27.0406 31.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7685 26.5502 29.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7172 25.5026 28.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1070 26.2357 28.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6447 26.6154 30.4180 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7492 27.7070 30.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 25.9338 29.8590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 26.5600 29.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 27.6667 29.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 25.6968 29.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 25.1804 27.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 27.1398 30.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 25.9568 30.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 25.4541 28.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 25.1007 26.9959 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0205 24.5249 26.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3805 24.4189 25.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2195 23.8074 24.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8172 24.3549 24.9049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6078 24.3223 26.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9206 25.5336 27.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1660 25.2379 27.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5254 24.1494 28.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0211 26.4254 28.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4492 24.1003 23.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5205 23.5453 25.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 23.4842 24.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 23.4818 25.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 28.0127 31.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 26.9494 35.6872 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8093 26.2948 35.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8435 26.4714 33.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1235 27.9816 33.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1958 28.6868 34.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9016 28.4089 35.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 24.8691 35.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 24.3014 36.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 24.9267 36.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 22.8390 36.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 26.1376 32.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 26.7499 37.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 30.1874 33.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 30.6667 32.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 6 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 1 0 0 0
17 18 1 0 0 0 0
18 25 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 1 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 6 0 0 0
31 32 1 0 0 0 0
32 40 1 6 0 0 0
32 33 1 0 0 0 0
33 29 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-7.74938
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
6.4113 26.5301 27.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3018 26.4513 28.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3348 26.5817 29.9299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5299 27.8973 29.6258 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6869 27.7974 28.2625 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7116 27.8244 27.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0361 25.1870 28.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3521 25.0416 28.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9726 25.9013 28.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9120 23.6916 28.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1191 26.6629 31.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 29.0001 28.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 28.5755 28.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 28.2554 30.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 27.5779 31.6373 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9246 27.9566 33.1025 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1456 27.0239 33.9744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7023 26.7979 33.4328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6093 26.5789 31.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3483 27.5929 31.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 27.8093 33.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 28.4427 34.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 29.3513 34.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4182 27.8580 34.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 25.5980 34.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 27.6138 35.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 26.7089 31.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 27.1914 32.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3154 26.3815 26.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 24.6152 22.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5119 23.8523 23.9444 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7671 24.7016 25.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2493 25.2132 25.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7752 25.7104 23.7718 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4550 24.6811 22.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 23.5107 23.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 22.5070 24.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 21.8325 25.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 22.3962 24.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 23.9660 26.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 23.7277 21.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2726 25.8971 23.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9413 25.5127 25.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 1 0 0 0
17 18 1 0 0 0 0
18 25 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 6 0 0 0
31 32 1 0 0 0 0
32 40 1 1 0 0 0
32 33 1 0 0 0 0
33 29 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-7.70108
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
7.6895 26.5850 25.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5601 26.6303 27.3337 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7821 27.4979 28.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5147 28.8439 27.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6219 28.6306 26.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5207 27.9263 25.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 25.2942 27.9004 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 24.9153 28.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8085 25.6083 28.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8368 23.5454 29.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 27.6649 29.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 29.9622 25.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 29.8719 25.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8127 29.8491 28.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 29.9280 29.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4407 30.7178 28.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4060 30.8699 29.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1507 29.5288 30.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4240 28.7357 30.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2701 28.6220 29.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 32.0756 28.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 32.8757 27.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 32.4787 26.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 34.2947 27.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 29.8114 31.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 31.2713 29.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 27.3075 31.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 26.3722 30.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4060 25.7448 24.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6407 24.4742 22.1551 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4381 23.7995 23.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2667 24.5190 24.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7325 24.6641 24.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8988 25.0699 22.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0384 24.1833 21.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 23.8133 23.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 22.8482 24.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 21.9306 24.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 23.1145 24.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 23.7968 25.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 23.7134 21.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3077 24.8955 22.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3497 25.4541 22.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 1 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 1 0 0 0
16 17 1 0 0 0 0
17 26 1 6 0 0 0
17 18 1 0 0 0 0
18 25 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
27 28 1 0 0 0 0
30 41 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 36 1 1 0 0 0
31 32 1 0 0 0 0
32 40 1 1 0 0 0
32 33 1 0 0 0 0
33 29 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 42 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <minimizedAffinity>
-7.62088
$$$$
OpenBabel11041414293D
43 45 0 0 0 0 0 0 0 0999 V2000
5.6551 26.8290 27.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4403 26.6675 28.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3794 26.6730 29.9395 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5541 27.9843 29.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8213 27.9680 28.2456 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9229 28.1093 27.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2078 25.4201 28.8697 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5531 25.3435 28.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1836 26.2613 28.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1300 23.9867 28.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0666 26.6817 31.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 29.1517 28.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 28.7601 28.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 28.2313 30.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 27.7802 31.9864 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4087 26.4444 32.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9332 26.2424 33.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0386 26.5948 34.5407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8193 27.8915 34.2420 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2614 27.8936 32.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 26.5710 31.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 25.7636 30.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 25.1341 29.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 25.7478 29.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 26.7774 35.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5961 24.8512 33.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 27.9867 35.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 28.6511 36.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6493 26.7989 26.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 24.7887 22.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3944 23.9802 24.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4445 24.8777 25.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8267 25.6194 25.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3390 26.1739 23.9088 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2415 25.0916 22.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 23.4119 23.8073 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 22.4096 24.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 21.9158 25.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 22.0497 24.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 24.1463 26.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 23.8549 21.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7868 26.5977 23.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3630 26.5937 25.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 6 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 6 0 0 0
2 3 1 0 0 0 0
3 11 1 1 0 0 0
3 4 1 0 0 0 0
4 14 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
12 13 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0