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|
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-4.5833 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9170 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5823 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0850 1.7700 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 4.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 6.3900 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 0.2300 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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M RGP 5 14 5 15 3 16 4 18 2 19 1
V 14 *
V 15 *
V 16 *
V 18 *
V 19 *
M END
> <scaffold> (1)
1
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-5.2353 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9065 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0393 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 1.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 -0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4255 1.0654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 4 1 0
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M END
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
4.6447 0.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2841 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5521 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 1.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1823 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
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M END
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-4.9360 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2584 1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2600 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1272 -1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 -0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 -0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15 19 2 0
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20 4 1 0
19 10 1 0
M END
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
4.7628 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4316 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 4 1 0
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M END
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-5.0722 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 -0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1238 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 -0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0
17 18 1 0
18 19 2 0
16 20 2 0
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21 4 1 0
20 10 1 0
M END
$$$$
not from the paper
RDKit 2D
22 23 0 0 0 0 999 V2000
-4.1846 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8176 1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2465 1.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
|
