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|
Test Ligand
45 47 0 0 0 0 999 V2000
35.9455 5.9021 22.1706 C 0 0 0 0 0 0
34.6074 5.5226 22.4445 O 0 0 0 0 0 0
33.9561 6.2475 23.4088 C 0 0 0 0 0 0
32.6324 6.6232 23.1367 C 0 0 0 0 0 0
34.5295 6.5843 24.6557 C 0 0 0 0 0 0
31.8762 7.3329 24.0856 C 0 0 0 0 0 0
33.7671 7.2733 25.6188 C 0 0 0 0 0 0
32.4286 7.6460 25.3459 C 0 0 0 0 0 0
31.5951 8.3119 26.3710 C 0 0 0 0 0 0
31.3314 7.9140 27.6484 C 0 0 0 0 0 0
31.8735 6.7525 28.4344 C 0 0 0 0 0 0
32.3560 5.7240 27.9527 O 0 0 0 0 0 0
30.4351 8.7885 28.2094 N 0 0 0 0 0 0
31.7811 6.9129 29.7679 N 0 0 0 0 0 0
30.1110 9.7809 27.3482 N 0 0 0 0 0 0
32.3829 6.0325 30.7674 C 0 0 0 0 0 0
30.7767 9.4820 26.2306 C 0 0 0 0 0 0
31.3859 4.9676 31.2295 C 0 0 0 0 0 0
30.7144 10.3135 25.0185 C 0 0 0 0 0 0
31.9150 10.8059 24.4681 C 0 0 0 0 0 0
31.8995 11.6150 23.3143 C 0 0 0 0 0 0
33.3805 12.2320 22.6834 Cl 0 0 0 0 0 0
30.6694 11.9024 22.6787 C 0 0 0 0 0 0
30.6360 12.6166 21.5180 O 0 0 0 0 0 0
29.4673 11.4261 23.2329 C 0 0 0 0 0 0
29.4821 10.6385 24.4075 C 0 0 0 0 0 0
28.2924 10.2274 24.9296 O 0 0 0 0 0 0
36.3421 5.2876 21.3587 H 0 0 0 0 0 0
35.9736 6.9432 21.8453 H 0 0 0 0 0 0
36.6065 5.7791 23.0307 H 0 0 0 0 0 0
32.1915 6.3459 22.1959 H 0 0 0 0 0 0
35.5405 6.2957 24.9105 H 0 0 0 0 0 0
30.8594 7.6089 23.8374 H 0 0 0 0 0 0
34.2045 7.5053 26.5811 H 0 0 0 0 0 0
30.0864 8.7388 29.1508 H 0 0 0 0 0 0
31.3698 7.7591 30.1306 H 0 0 0 0 0 0
33.2889 5.5650 30.3864 H 0 0 0 0 0 0
32.6785 6.6486 31.6135 H 0 0 0 0 0 0
31.8211 4.3390 32.0105 H 0 0 0 0 0 0
30.4818 5.4213 31.6393 H 0 0 0 0 0 0
31.1006 4.3181 30.4010 H 0 0 0 0 0 0
32.8629 10.5770 24.9439 H 0 0 0 0 0 0
29.7848 12.6362 21.1030 H 0 0 0 0 0 0
28.5336 11.6723 22.7555 H 0 0 0 0 0 0
27.5318 10.6938 24.5843 H 0 0 0 0 0 0
1 2 1 0 0 0
1 28 1 0 0 0
1 29 1 0 0 0
1 30 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
3 5 2 0 0 0
4 6 2 0 0 0
4 31 1 0 0 0
5 7 1 0 0 0
5 32 1 0 0 0
6 8 1 0 0 0
6 33 1 0 0 0
7 8 2 0 0 0
7 34 1 0 0 0
8 9 1 0 0 0
9 10 2 0 0 0
9 17 1 0 0 0
10 11 1 0 0 0
10 13 1 0 0 0
11 12 2 0 0 0
11 14 1 0 0 0
13 15 1 0 0 0
13 35 1 0 0 0
14 16 1 0 0 0
14 36 1 0 0 0
15 17 2 0 0 0
16 18 1 0 0 0
16 37 1 0 0 0
16 38 1 0 0 0
17 19 1 0 0 0
18 39 1 0 0 0
18 40 1 0 0 0
18 41 1 0 0 0
19 20 1 0 0 0
19 26 2 0 0 0
20 21 2 0 0 0
20 42 1 0 0 0
21 22 1 0 0 0
21 23 1 0 0 0
23 24 1 0 0 0
23 25 2 0 0 0
24 43 1 0 0 0
25 26 1 0 0 0
25 44 1 0 0 0
26 27 1 0 0 0
27 45 1 0 0 0
M END
> <i_i_glide_confnum>
2
> <i_i_glide_lignum>
1
> <i_i_glide_posenum>
352
> <r_i_docking_score>
-8.84426
> <r_i_glide_ecoul>
-16.1644
> <r_i_glide_einternal>
6.78671
> <r_i_glide_emodel>
-96.9661
> <r_i_glide_energy>
-62.2146
> <r_i_glide_erotb>
0.517993
> <r_i_glide_esite>
-0.0291388
> <r_i_glide_evdw>
-46.0502
> <r_i_glide_gscore>
-8.84426
> <r_i_glide_hbond>
-0.960751
> <r_i_glide_ligand_efficiency>
-0.327565
> <r_i_glide_ligand_efficiency_ln>
-2.0588
> <r_i_glide_ligand_efficiency_sa>
-0.982695
> <r_i_glide_lipo>
-2.84534
> <r_i_glide_metal>
-0
> <r_i_glide_rewards>
-0.799851
> <r_i_glide_rmsd>
0.6819
$$$$
Test Ligand
45 47 0 0 0 0 999 V2000
34.3938 4.9895 21.4537 C 0 0 0 0 0 0
34.9786 5.7318 22.5298 O 0 0 0 0 0 0
34.1450 6.3862 23.4047 C 0 0 0 0 0 0
34.6745 6.7394 24.6654 C 0 0 0 0 0 0
32.7998 6.7274 23.0916 C 0 0 0 0 0 0
33.8742 7.4015 25.6120 C 0 0 0 0 0 0
32.0035 7.3913 24.0448 C 0 0 0 0 0 0
32.5275 7.7230 25.3191 C 0 0 0 0 0 0
31.6607 8.3431 26.3377 C 0 0 0 0 0 0
31.4133 7.9370 27.6169 C 0 0 0 0 0 0
31.9782 6.7689 28.3776 C 0 0 0 0 0 0
32.3690 5.7150 27.8804 O 0 0 0 0 0 0
30.5206 8.8053 28.2099 N 0 0 0 0 0 0
32.0029 6.9625 29.7121 N 0 0 0 0 0 0
30.1677 9.8050 27.3570 N 0 0 0 0 0 0
32.5238 6.0208 30.6934 C 0 0 0 0 0 0
30.8244 9.5086 26.2225 C 0 0 0 0 0 0
31.3863 5.1079 31.1861 C 0 0 0 0 0 0
30.7465 10.3438 25.0101 C 0 0 0 0 0 0
31.9316 10.8558 24.4417 C 0 0 0 0 0 0
31.8920 11.6586 23.2829 C 0 0 0 0 0 0
33.3681 12.2540 22.6096 Cl 0 0 0 0 0 0
30.6518 11.9231 22.6600 C 0 0 0 0 0 0
30.5979 12.6244 21.4907 O 0 0 0 0 0 0
29.4612 11.4393 23.2345 C 0 0 0 0 0 0
29.4978 10.6576 24.4073 C 0 0 0 0 0 0
28.3130 10.2277 24.9428 O 0 0 0 0 0 0
35.1654 4.4015 20.9520 H 0 0 0 0 0 0
33.6444 4.2945 21.8360 H 0 0 0 0 0 0
33.9300 5.6189 20.6923 H 0 0 0 0 0 0
35.7051 6.5030 24.9029 H 0 0 0 0 0 0
32.3569 6.4909 22.1252 H 0 0 0 0 0 0
34.2923 7.6473 26.5810 H 0 0 0 0 0 0
30.9795 7.6612 23.8114 H 0 0 0 0 0 0
30.1658 8.7432 29.1625 H 0 0 0 0 0 0
31.6728 7.8452 30.0908 H 0 0 0 0 0 0
33.3536 5.4297 30.2888 H 0 0 0 0 0 0
32.9238 6.5957 31.5354 H 0 0 0 0 0 0
31.7451 4.4444 31.9834 H 0 0 0 0 0 0
30.5677 5.7018 31.5922 H 0 0 0 0 0 0
31.0015 4.4903 30.3675 H 0 0 0 0 0 0
32.8807 10.6312 24.9124 H 0 0 0 0 0 0
29.7389 12.6390 21.0888 H 0 0 0 0 0 0
28.5134 11.6612 22.7648 H 0 0 0 0 0 0
27.5338 10.6743 24.5952 H 0 0 0 0 0 0
1 2 1 0 0 0
1 28 1 0 0 0
1 29 1 0 0 0
1 30 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
3 5 2 0 0 0
4 6 2 0 0 0
4 31 1 0 0 0
5 7 1 0 0 0
5 32 1 0 0 0
6 8 1 0 0 0
6 33 1 0 0 0
7 8 2 0 0 0
7 34 1 0 0 0
8 9 1 0 0 0
9 10 2 0 0 0
9 17 1 0 0 0
10 11 1 0 0 0
10 13 1 0 0 0
11 12 2 0 0 0
11 14 1 0 0 0
13 15 1 0 0 0
13 35 1 0 0 0
14 16 1 0 0 0
14 36 1 0 0 0
15 17 2 0 0 0
16 18 1 0 0 0
16 37 1 0 0 0
16 38 1 0 0 0
17 19 1 0 0 0
18 39 1 0 0 0
18 40 1 0 0 0
18 41 1 0 0 0
19 20 1 0 0 0
19 26 2 0 0 0
20 21 2 0 0 0
20 42 1 0 0 0
21 22 1 0 0 0
21 23 1 0 0 0
23 24 1 0 0 0
23 25 2 0 0 0
24 43 1 0 0 0
25 26 1 0 0 0
25 44 1 0 0 0
26 27 1 0 0 0
27 45 1 0 0 0
M END
> <i_i_glide_confnum>
14
> <i_i_glide_lignum>
1
> <i_i_glide_posenum>
302
> <r_i_docking_score>
-8.79327
> <r_i_glide_ecoul>
-16.9687
> <r_i_glide_einternal>
5.76514
> <r_i_glide_emodel>
-98.4298
> <r_i_glide_energy>
-63.3874
> <r_i_glide_erotb>
0.517993
> <r_i_glide_esite>
-0.00975737
> <r_i_glide_evdw>
-46.4187
> <r_i_glide_gscore>
-8.79327
> <r_i_glide_hbond>
-0.966475
> <r_i_glide_ligand_efficiency>
-0.325677
> <r_i_glide_ligand_efficiency_ln>
-2.04693
> <r_i_glide_ligand_efficiency_sa>
-0.97703
> <r_i_glide_lipo>
-2.69167
> <r_i_glide_metal>
-0
> <r_i_glide_rewards>
-0.777126
> <r_i_glide_rmsd>
0.605551
$$$$
Test Ligand
45 47 0 0 0 0 999 V2000
36.2241 5.1749 22.8554 C 0 0 0 0 0 0
35.0609 5.8871 22.4479 O 0 0 0 0 0 0
34.2768 6.4601 23.4276 C 0 0 0 0 0 0
34.7199 6.6807 24.7535 C 0 0 0 0 0 0
32.9608 6.8443 23.0740 C 0 0 0 0 0 0
33.8637 7.2655 25.7079 C 0 0 0 0 0 0
32.1001 7.4207 24.0338 C 0 0 0 0 0 0
32.5448 7.6388 25.3572 C 0 0 0 0 0 0
31.6578 8.2493 26.3632 C 0 0 0 0 0 0
31.3829 7.8493 27.6381 C 0 0 0 0 0 0
31.8957 6.6637 28.4136 C 0 0 0 0 0 0
32.3784 5.6370 27.9299 O 0 0 0 0 0 0
30.4903 8.7246 28.2064 N 0 0 0 0 0 0
31.7656 6.7961 29.7467 N 0 0 0 0 0 0
30.1647 9.7304 27.3526 N 0 0 0 0 0 0
32.1947 5.8187 30.7363 C 0 0 0 0 0 0
30.8430 9.4334 26.2330 C 0 0 0 0 0 0
33.6957 5.9781 31.0077 C 0 0 0 0 0 0
30.7874 10.2877 25.0301 C 0 0 0 0 0 0
31.9854 10.7833 24.4695 C 0 0 0 0 0 0
31.9583 11.6080 23.3306 C 0 0 0 0 0 0
33.4405 12.2408 22.7079 Cl 0 0 0 0 0 0
30.7247 11.9044 22.7018 C 0 0 0 0 0 0
30.6845 12.6266 21.5474 O 0 0 0 0 0 0
29.5221 11.4297 23.2588 C 0 0 0 0 0 0
29.5448 10.6400 24.4309 C 0 0 0 0 0 0
28.3508 10.2320 24.9581 O 0 0 0 0 0 0
36.6559 4.6879 21.9802 H 0 0 0 0 0 0
36.9908 5.8287 23.2736 H 0 0 0 0 0 0
35.9784 4.4090 23.5916 H 0 0 0 0 0 0
35.7217 6.4151 25.0626 H 0 0 0 0 0 0
32.6094 6.6834 22.0613 H 0 0 0 0 0 0
34.2370 7.4405 26.7062 H 0 0 0 0 0 0
31.0912 7.6917 23.7450 H 0 0 0 0 0 0
30.1426 8.6905 29.1645 H 0 0 0 0 0 0
31.3915 7.6554 30.1264 H 0 0 0 0 0 0
31.6292 6.0008 31.6531 H 0 0 0 0 0 0
31.9544 4.8033 30.4192 H 0 0 0 0 0 0
34.0395 5.2434 31.7401 H 0 0 0 0 0 0
34.2801 5.8472 30.0923 H 0 0 0 0 0 0
33.9143 6.9734 31.4067 H 0 0 0 0 0 0
32.9388 10.5461 24.9301 H 0 0 0 0 0 0
29.8267 12.6411 21.1471 H 0 0 0 0 0 0
28.5699 11.6759 22.8051 H 0 0 0 0 0 0
27.5929 10.6933 24.6090 H 0 0 0 0 0 0
1 2 1 0 0 0
1 28 1 0 0 0
1 29 1 0 0 0
1 30 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
3 5 2 0 0 0
4 6 2 0 0 0
4 31 1 0 0 0
5 7 1 0 0 0
5 32 1 0 0 0
6 8 1 0 0 0
6 33 1 0 0 0
7 8 2 0 0 0
7 34 1 0 0 0
8 9 1 0 0 0
9 10 2 0 0 0
9 17 1 0 0 0
10 11 1 0 0 0
10 13 1 0 0 0
11 12 2 0 0 0
11 14 1 0 0 0
13 15 1 0 0 0
13 35 1 0 0 0
14 16 1 0 0 0
14 36 1 0 0 0
15 17 2 0 0 0
16 18 1 0 0 0
16 37 1 0 0 0
16 38 1 0 0 0
17 19 1 0 0 0
18 39 1 0 0 0
18 40 1 0 0 0
18 41 1 0 0 0
19 20 1 0 0 0
19 26 2 0 0 0
20 21 2 0 0 0
20 42 1 0 0 0
21 22 1 0 0 0
21 23 1 0 0 0
23 24 1 0 0 0
23 25 2 0 0 0
24 43 1 0 0 0
25 26 1 0 0 0
25 44 1 0 0 0
26 27 1 0 0 0
27 45 1 0 0 0
M END
> <i_i_glide_confnum>
1
> <i_i_glide_lignum>
1
> <i_i_glide_posenum>
177
> <r_i_docking_score>
-8.70173
> <r_i_glide_ecoul>
-15.8862
> <r_i_glide_einternal>
1.84397
> <r_i_glide_emodel>
-99.0481
> <r_i_glide_energy>
-62.44
> <r_i_glide_erotb>
0.517993
> <r_i_glide_esite>
-0.0274759
> <r_i_glide_evdw>
-46.5538
> <r_i_glide_gscore>
-8.70173
> <r_i_glide_hbond>
-0.97397
> <r_i_glide_ligand_efficiency>
-0.322286
> <r_i_glide_ligand_efficiency_ln>
-2.02562
> <r_i_glide_ligand_efficiency_sa>
-0.966858
> <r_i_glide_lipo>
-2.74283
> <r_i_glide_metal>
-0
> <r_i_glide_rewards>
-0.764823
> <r_i_glide_rmsd>
0.543804
$$$$
Test Ligand
45 47 0 0 0 0 999 V2000
36.1312 5.0238 22.8745 C 0 0 0 0 0 0
35.3492 6.1234 22.4285 O 0 0 0 0 0 0
34.5144 6.6833 23.3611 C 0 0 0 0 0 0
33.1880 6.9515 22.9860 C 0 0 0 0 0 0
34.9381 7.0224 24.6610 C 0 0 0 0 0 0
32.2870 7.5460 23.8905 C 0 0 0 0 0 0
34.0422 7.6076 25.5720 C 0 0 0 0 0 0
32.7085 7.8735 25.1943 C 0 0 0 0 0 0
31.7655 8.4568 26.1623 C 0 0 0 0 0 0
31.4563 8.0176 27.4151 C 0 0 0 0 0 0
31.9612 6.8234 28.1735 C 0 0 0 0 0 0
32.4816 5.8265 27.6667 O 0 0 0 0 0 0
30.4991 8.8399 27.9505 N 0 0 0 0 0 0
31.7656 6.8973 29.5011 N 0 0 0 0 0 0
30.1623 9.8254 27.0921 N 0 0 0 0 0 0
32.1790 5.9073 30.4826 C 0 0 0 0 0 0
30.8968 9.5864 26.0023 C 0 0 0 0 0 0
33.4739 6.3765 31.1528 C 0 0 0 0 0 0
30.8088 10.4312 24.8021 C 0 0 0 0 0 0
31.9800 11.0176 24.2785 C 0 0 0 0 0 0
31.9238 11.8291 23.1331 C 0 0 0 0 0 0
33.3643 12.5911 22.5784 Cl 0 0 0 0 0 0
30.6968 12.0157 22.4634 C 0 0 0 0 0 0
30.6398 12.6873 21.2763 O 0 0 0 0 0 0
29.5186 11.4761 23.0060 C 0 0 0 0 0 0
29.5649 10.7043 24.1795 C 0 0 0 0 0 0
28.3911 10.2293 24.6826 O 0 0 0 0 0 0
36.6829 4.6047 22.0257 H 0 0 0 0 0 0
36.8626 5.3082 23.6360 H 0 0 0 0 0 0
35.4815 4.2419 23.2796 H 0 0 0 0 0 0
32.8514 6.6935 21.9933 H 0 0 0 0 0 0
35.9570 6.8606 24.9671 H 0 0 0 0 0 0
31.2689 7.7361 23.5858 H 0 0 0 0 0 0
34.3918 7.8724 26.5590 H 0 0 0 0 0 0
30.0650 8.7441 28.8594 H 0 0 0 0 0 0
31.3489 7.7378 29.8826 H 0 0 0 0 0 0
31.3881 5.8177 31.2263 H 0 0 0 0 0 0
32.3154 4.9187 30.0437 H 0 0 0 0 0 0
33.8094 5.6628 31.9076 H 0 0 0 0 0 0
34.2829 6.5014 30.4282 H 0 0 0 0 0 0
33.3311 7.3365 31.6549 H 0 0 0 0 0 0
32.9245 10.8652 24.7777 H 0 0 0 0 0 0
29.7851 12.6657 20.8657 H 0 0 0 0 0 0
28.5664 11.6345 22.5199 H 0 0 0 0 0 0
27.6152 10.7061 24.3768 H 0 0 0 0 0 0
1 2 1 0 0 0
1 28 1 0 0 0
1 29 1 0 0 0
1 30 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
3 5 2 0 0 0
4 6 2 0 0 0
4 31 1 0 0 0
5 7 1 0 0 0
5 32 1 0 0 0
6 8 1 0 0 0
6 33 1 0 0 0
7 8 2 0 0 0
7 34 1 0 0 0
8 9 1 0 0 0
9 10 2 0 0 0
9 17 1 0 0 0
10 11 1 0 0 0
10 13 1 0 0 0
11 12 2 0 0 0
11 14 1 0 0 0
13 15 1 0 0 0
13 35 1 0 0 0
14 16 1 0 0 0
14 36 1 0 0 0
15 17 2 0 0 0
16 18 1 0 0 0
16 37 1 0 0 0
16 38 1 0 0 0
17 19 1 0 0 0
18 39 1 0 0 0
18 40 1 0 0 0
18 41 1 0 0 0
19 20 1 0 0 0
19 26 2 0 0 0
20 21 2 0 0 0
20 42 1 0 0 0
21 22 1 0 0 0
21 23 1 0 0 0
23 24 1 0 0 0
23 25 2 0 0 0
24 43 1 0 0 0
25 26 1 0 0 0
25 44 1 0 0 0
26 27 1 0 0 0
27 45 1 0 0 0
M END
> <i_i_glide_confnum>
9
> <i_i_glide_lignum>
1
> <i_i_glide_posenum>
294
> <r_i_docking_score>
-8.69162
> <r_i_glide_ecoul>
-14.7519
> <r_i_glide_einternal>
5.89466
> <r_i_glide_emodel>
-97.7232
> <r_i_glide_energy>
-63.1839
> <r_i_glide_erotb>
0.517993
> <r_i_glide_esite>
-0.0119369
> <r_i_glide_evdw>
-48.432
> <r_i_glide_gscore>
-8.69162
> <r_i_glide_hbond>
-0.870172
> <r_i_glide_ligand_efficiency>
-0.321912
> <r_i_glide_ligand_efficiency_ln>
-2.02327
> <r_i_glide_ligand_efficiency_sa>
-0.965735
> <r_i_glide_lipo>
-2.92829
> <r_i_glide_metal>
-0
> <r_i_glide_rewards>
-0.764823
> <r_i_glide_rmsd>
0.463026
$$$$
|
