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Copy pathHIIprime-1.sdf
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HIIprime-1.sdf
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CDK 02022410193D
74 78 0 0 0 0 0 0 0 0999 V2000
6.6531 3.0969 9.4200 Ru 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 4.8684 8.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 3.3067 10.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 2.7146 11.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 4.3795 10.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 4.7570 10.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 4.1640 11.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 5.7625 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 6.4501 9.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 7.1828 8.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 6.1956 8.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 6.7640 7.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6058 5.2140 9.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4455 5.7315 7.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 6.7304 7.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8577 5.1175 6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5475 5.9838 6.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 4.6800 5.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1146 4.4099 7.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 5.6338 6.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9580 5.2174 5.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 6.7237 6.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 5.1345 6.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 6.0039 10.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6607 2.9106 10.4025 Du 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 1.8154 7.6983 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0887 4.6464 10.5125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.7658 1.0626 9.8587 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1733 0.5266 11.2062 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5956 1.5178 10.3153 C 0 0 0 0 0 3 0 0 0 0 0 0
9.1502 -0.0819 10.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1104 -0.6381 10.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1242 -0.4196 11.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1103 -1.2638 12.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6272 1.7025 8.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5460 1.1983 7.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2655 1.8963 6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2366 1.6265 5.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1779 2.9577 6.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3312 3.2519 8.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0034 4.0538 8.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6172 2.6779 9.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6296 0.0527 7.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2915 -0.4850 8.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2371 -0.5911 6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8180 0.4687 6.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9313 3.6245 5.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8138 3.2204 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0139 3.5488 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6618 4.6811 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8713 2.9543 10.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9041 2.9805 11.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4067 3.8758 10.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4498 2.0768 11.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 0.5898 12.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9426 1.3869 13.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7645 1.3564 13.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 2.0381 14.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6181 0.7028 13.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -0.0898 12.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 -0.6101 12.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -0.0838 11.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1629 2.0841 13.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8694 2.1389 12.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 1.6754 14.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 3.1171 13.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 0.7541 14.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 1.6588 14.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 0.7661 15.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 -0.1464 14.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 -0.8964 10.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 -1.8406 10.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9644 -1.1823 10.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -0.3706 9.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 2 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
12 11 1 0 0 0 0
13 2 1 0 0 0 0
14 2 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 16 1 0 0 0 0
20 14 1 0 0 0 0
21 20 1 0 0 0 0
22 20 1 0 0 0 0
23 20 1 0 0 0 0
5 13 1 0 0 0 0
11 13 2 0 0 0 0
8 24 1 0 0 0 0
25 1 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
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29 30 1 0 0 0 0
31 28 1 0 0 0 0
32 31 1 0 0 0 0
33 29 1 0 0 0 0
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36 35 2 0 0 0 0
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39 37 2 0 0 0 0
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44 43 1 0 0 0 0
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46 43 1 0 0 0 0
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51 42 1 0 0 0 0
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53 51 1 0 0 0 0
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55 29 1 0 0 0 0
56 55 1 0 0 0 0
57 56 2 0 0 0 0
58 57 1 0 0 0 0
59 57 1 0 0 0 0
60 59 2 0 0 0 0
61 60 1 0 0 0 0
62 55 2 0 0 0 0
63 56 1 0 0 0 0
64 63 1 0 0 0 0
65 63 1 0 0 0 0
66 63 1 0 0 0 0
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68 67 1 0 0 0 0
69 67 1 0 0 0 0
70 67 1 0 0 0 0
71 62 1 0 0 0 0
72 71 1 0 0 0 0
73 71 1 0 0 0 0
74 71 1 0 0 0 0
31 33 2 0 0 0 0
40 42 2 0 0 0 0
60 62 1 0 0 0 0
1 30 1 0 0 0 0
M END
> <ATTACHMENT_POINTS>
> <GCODE>
0
> <GraphENC>
0 0_-98_0,1_-98_1,2_-98_1,3_-98_1, 0_0_1_0_SINGLE_RuX:0_RuX:1,0_1_2_0_SINGLE_RuX:0_RuX:1,0_2_3_0_SINGLE_RuL:0_RuL:1, SymmetricVertexes [1, 2]
> <GraphJson>
{
"graphId": 0,
"gVertices": [
{
"lstAPs": [
{
"id": 0,
"atomPositionNumber": 0,
"atomPositionNumberInMol": 0,
"apClass": {
"rule": "RuX",
"subClass": 0,
"bndTyp": "SINGLE"
},
"dirVec": {
"x": 5.7409,
"y": 1.8154,
"z": 7.6983
}
},
{
"id": 2,
"atomPositionNumber": 0,
"atomPositionNumberInMol": 0,
"apClass": {
"rule": "RuX",
"subClass": 0,
"bndTyp": "SINGLE"
},
"dirVec": {
"x": 8.0887,
"y": 4.6464,
"z": 10.5125
}
},
{
"id": 4,
"atomPositionNumber": 0,
"atomPositionNumberInMol": 0,
"apClass": {
"rule": "RuL",
"subClass": 0,
"bndTyp": "SINGLE"
},
"dirVec": {
"x": 7.5956,
"y": 1.5178,
"z": 10.3153
}
}
],
"lstSymAPs": [
[
0,
2
]
],
"mol": {
"atoms": [
{
"elSymbol": "Ru",
"p3d": {
"x": 6.6531,
"y": 3.0969,
"z": 9.42
}
},
{
"elSymbol": "O",
"p3d": {
"x": 5.8076,
"y": 4.8684,
"z": 8.3948
}
},
{
"elSymbol": "C",
"p3d": {
"x": 5.1708,
"y": 3.3067,
"z": 10.5162
}
},
{
"elSymbol": "H",
"p3d": {
"x": 4.9777,
"y": 2.7146,
"z": 11.3583
}
},
{
"elSymbol": "C",
"p3d": {
"x": 4.303,
"y": 4.3795,
"z": 10.1648
}
},
{
"elSymbol": "C",
"p3d": {
"x": 3.0723,
"y": 4.757,
"z": 10.8599
}
},
{
"elSymbol": "H",
"p3d": {
"x": 2.8719,
"y": 4.164,
"z": 11.7319
}
},
{
"elSymbol": "C",
"p3d": {
"x": 2.2553,
"y": 5.7625,
"z": 10.378
}
},
{
"elSymbol": "C",
"p3d": {
"x": 2.564,
"y": 6.4501,
"z": 9.2185
}
},
{
"elSymbol": "H",
"p3d": {
"x": 1.8754,
"y": 7.1828,
"z": 8.8417
}
},
{
"elSymbol": "C",
"p3d": {
"x": 3.7297,
"y": 6.1956,
"z": 8.5076
}
},
{
"elSymbol": "H",
"p3d": {
"x": 3.9799,
"y": 6.764,
"z": 7.6158
}
},
{
"elSymbol": "C",
"p3d": {
"x": 4.6058,
"y": 5.214,
"z": 9.0053
}
},
{
"elSymbol": "C",
"p3d": {
"x": 6.4455,
"y": 5.7315,
"z": 7.3882
}
},
{
"elSymbol": "H",
"p3d": {
"x": 6.6109,
"y": 6.7304,
"z": 7.7709
}
},
{
"elSymbol": "C",
"p3d": {
"x": 7.8577,
"y": 5.1175,
"z": 6.965
}
},
{
"elSymbol": "H",
"p3d": {
"x": 8.5475,
"y": 5.9838,
"z": 6.9664
}
},
{
"elSymbol": "H",
"p3d": {
"x": 7.755,
"y": 4.68,
"z": 5.9614
}
},
{
"elSymbol": "H",
"p3d": {
"x": 8.1146,
"y": 4.4099,
"z": 7.7341
}
},
{
"elSymbol": "C",
"p3d": {
"x": 5.4502,
"y": 5.6338,
"z": 6.2328
}
},
{
"elSymbol": "H",
"p3d": {
"x": 5.958,
"y": 5.2174,
"z": 5.362
}
},
{
"elSymbol": "H",
"p3d": {
"x": 5.1622,
"y": 6.7237,
"z": 6.0133
}
},
{
"elSymbol": "H",
"p3d": {
"x": 4.5844,
"y": 5.1345,
"z": 6.4848
}
},
{
"elSymbol": "H",
"p3d": {
"x": 1.3283,
"y": 6.0039,
"z": 10.9641
}
},
{
"elSymbol": "Du",
"p3d": {
"x": 6.660666125592378,
"y": 2.9106271669558206,
"z": 10.402468923382932
}
}
],
"bonds": [
{
"atomIds": [
1,
0
],
"bo": "SINGLE"
},
{
"atomIds": [
2,
0
],
"bo": "DOUBLE"
},
{
"atomIds": [
3,
2
],
"bo": "SINGLE"
},
{
"atomIds": [
4,
2
],
"bo": "SINGLE"
},
{
"atomIds": [
5,
4
],
"bo": "DOUBLE"
},
{
"atomIds": [
6,
5
],
"bo": "SINGLE"
},
{
"atomIds": [
7,
5
],
"bo": "SINGLE"
},
{
"atomIds": [
8,
7
],
"bo": "DOUBLE"
},
{
"atomIds": [
9,
8
],
"bo": "SINGLE"
},
{
"atomIds": [
10,
8
],
"bo": "SINGLE"
},
{
"atomIds": [
11,
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