mirror of
https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
synced 2024-11-04 22:25:42 +00:00
130 lines
5.3 KiB
Text
130 lines
5.3 KiB
Text
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NSW
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-OEChem-02232415193D
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53 57 0 0 0 0 0 0 0999 V2000
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5.9220 -0.3020 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4470 1.1670 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.2000 0.5990 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8390 2.2820 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4190 4.1380 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0970 4.8230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6580 3.7710 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2910 -1.6780 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5360 -2.0330 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3400 -0.7150 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5200 0.5160 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4840 -0.2350 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8140 -1.5440 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6890 -2.2400 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2500 -1.6170 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0380 0.3850 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9010 1.0040 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3180 3.4280 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8580 5.1930 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1970 5.5360 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0560 -0.8580 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3880 -1.2680 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5990 -3.2100 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5100 -3.6190 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3600 -2.8590 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9650 -1.2700 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1540 0.3180 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9960 0.2710 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1460 -0.5340 -0.6580 N 0 3 0 0 0 0 0 0 0 0 0 0
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1.6180 -1.6500 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1200 -2.2960 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7310 -3.9620 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3530 0.1830 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7700 1.9970 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4750 2.1920 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1890 2.4660 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6270 3.8710 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1440 5.0900 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3610 3.2140 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3860 -1.7150 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7620 1.5790 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5960 0.1460 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3810 -2.0270 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9460 -3.2620 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7780 1.4080 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1550 5.7500 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5410 6.3580 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3390 -0.3520 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5640 -4.5340 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5130 -3.1770 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0160 -2.1870 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6980 -2.7710 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3690 -3.7310 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 2 0 0 0 0
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6 20 1 0 0 0 0
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7 18 1 0 0 0 0
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19 20 2 0 0 0 0
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24 25 2 0 0 0 0
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23 24 1 0 0 0 0
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8 25 1 0 0 0 0
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23 32 1 0 0 0 0
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4 18 1 0 0 0 0
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5 18 2 0 0 0 0
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9 23 2 0 0 0 0
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15 31 1 0 0 0 0
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4 17 1 0 0 0 0
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5 19 1 0 0 0 0
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17 28 2 0 0 0 0
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21 28 1 0 0 0 0
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8 21 1 0 0 0 0
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8 22 2 0 0 0 0
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3 17 1 0 0 0 0
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1 15 2 0 0 0 0
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14 15 1 0 0 0 0
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21 26 2 0 0 0 0
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9 22 1 0 0 0 0
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1 16 1 0 0 0 0
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13 14 2 0 0 0 0
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2 3 1 0 0 0 0
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3 29 2 0 0 0 0
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26 29 1 0 0 0 0
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2 27 1 0 0 0 0
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12 16 2 0 0 0 0
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10 29 1 0 0 0 0
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12 13 1 0 0 0 0
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11 12 1 0 0 0 0
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10 27 1 0 0 0 0
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11 27 1 0 0 0 0
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10 30 2 0 0 0 0
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1 33 1 0 0 0 0
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2 34 1 0 0 0 0
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4 35 1 0 0 0 0
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4 36 1 0 0 0 0
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5 37 1 0 0 0 0
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6 38 1 0 0 0 0
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7 39 1 0 0 0 0
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9 40 1 0 0 0 0
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11 41 1 0 0 0 0
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11 42 1 0 0 0 0
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13 43 1 0 0 0 0
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14 44 1 0 0 0 0
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16 45 1 0 0 0 0
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19 46 1 0 0 0 0
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20 47 1 0 0 0 0
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22 48 1 0 0 0 0
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24 49 1 0 0 0 0
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25 50 1 0 0 0 0
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26 51 1 0 0 0 0
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31 52 1 0 0 0 0
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32 53 1 0 0 0 0
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M CHG 1 29 1
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M END
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> <OPENEYE_ISO_SMILES>
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c1ccc(cc1)Cc2c3[nH]n(c(=O)[n+]3cc(n2)c4ccc(cc4)O)Cc5ccc(cc5)O
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> <OPENEYE_INCHI>
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InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2/p+1
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> <OPENEYE_INCHIKEY>
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FAFQJYQLYIUGAT-UHFFFAOYSA-O
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> <FORMULA>
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C25H21N4O3+
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$$$$
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