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reference.sdf
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A STI 201
xed2sdf 3D
69 73 0 0 0 0 0 0 0 0999 V2000
11.8790 62.2720 12.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0020 61.4290 12.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0970 60.0710 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0310 59.5910 11.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9610 60.4260 11.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8580 61.7350 11.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2380 59.1550 12.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4330 59.5790 13.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4280 58.6040 13.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2320 57.3040 13.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0670 56.9280 12.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1010 57.8400 12.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8520 55.6270 12.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8220 54.6410 12.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9500 54.5030 11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9150 53.4720 11.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7740 52.5980 12.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6780 52.7280 13.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6980 53.7720 13.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5999 51.8110 14.7990 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6290 51.7480 15.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5950 50.5590 16.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4230 50.2690 17.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4229 49.1240 18.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6000 48.2610 18.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7470 48.5680 17.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7510 49.6900 16.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6960 47.0310 19.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9170 46.9080 20.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0970 48.1410 21.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3750 48.0420 21.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3370 46.7950 22.8220 N 0 3 0 0 0 0 0 0 0 0 0 0
19.5219 46.6560 23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1720 45.5340 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8770 45.6590 21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7890 52.6129 15.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1480 55.4070 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3440 46.6050 23.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3200 55.9440 9.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9030 47.0480 19.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6460 46.2150 18.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1700 48.9410 20.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2990 48.2490 21.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1800 48.0070 21.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4370 48.8510 22.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5940 47.4470 24.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4340 45.8210 24.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9670 45.4260 21.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1010 44.7340 22.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0820 45.7110 21.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7920 44.8490 20.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9140 56.0300 10.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3380 54.8320 9.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8130 63.2050 12.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7220 61.7820 13.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0670 58.6640 11.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0700 62.2980 11.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5570 60.5270 13.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2760 58.8570 14.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9920 55.3930 11.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6930 53.3590 11.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4590 51.8870 12.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9230 53.8790 14.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3370 51.1390 14.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6220 50.8660 17.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6250 48.9230 18.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5500 47.9730 17.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5520 49.8830 16.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5430 46.9040 23.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
2 3 1 0
3 4 2 0
3 7 1 0
4 5 1 0
5 6 2 0
7 8 2 0
7 12 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
14 19 1 0
15 16 1 0
15 37 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 36 2 0
22 23 2 0
22 27 1 0
23 24 1 0
24 25 2 0
25 26 1 0
25 28 1 0
26 27 2 0
28 29 1 0
29 30 1 0
29 35 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
1 54 1 0
2 55 1 0
4 56 1 0
6 57 1 0
8 58 1 0
9 59 1 0
13 60 1 0
16 61 1 0
17 62 1 0
19 63 1 0
20 64 1 0
23 65 1 0
24 66 1 0
26 67 1 0
27 68 1 0
28 40 1 0
28 41 1 0
30 42 1 0
30 43 1 0
31 44 1 0
31 45 1 0
32 69 1 0
33 38 1 0
33 46 1 0
33 47 1 0
34 48 1 0
34 49 1 0
35 50 1 0
35 51 1 0
37 39 1 0
37 52 1 0
37 53 1 0
M CHG 1 32 1
M END
> <Total Formal Charge>
1
> <Favorite_cresset>
false
> <Protein_cresset>
1IEP_P
> <MW_cresset>
494.6
> <#Atoms_cresset>
37
> <SlogP_cresset>
4.6
> <TPSA_cresset>
87.5
> <Flexibility_cresset>
4.1
> <#RB_cresset>
7
> <Rof5_cresset>
0
> <Confs_cresset>
0
> <Poses_cresset>
0
> <Activity (Primary)_cresset>
No Primary Activity Set
$$$$