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greglandrum committed Jun 22, 2022
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342 changes: 342 additions & 0 deletions data/1TDU-results.sdf
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BindingDB_18050
PyMOL2.5 3D 0

53 55 0 0 0 0 0 0 0 0999 V2000
14.0825 17.4134 33.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2616 18.4748 34.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6516 18.6164 31.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5622 19.0757 33.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 16.8376 34.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7402 20.1071 33.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4386 17.5548 31.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1922 16.9246 32.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2713 15.9899 29.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0278 15.3430 30.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9579 15.8547 32.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5103 17.0662 30.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8163 14.1133 30.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4721 13.5689 31.7866 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9207 13.5301 31.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7459 13.1625 32.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5873 12.7615 34.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 13.0786 32.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3722 12.8426 34.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6374 12.5640 35.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4819 12.3139 36.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2891 12.0275 36.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.4607 12.1636 38.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5547 13.3581 39.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1056 13.3184 40.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4658 14.5747 41.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1412 14.7677 41.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.8339 10.8243 39.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3568 16.0957 34.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.5248 14.3582 29.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.3870 12.8431 34.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1684 12.3601 36.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3082 12.1507 39.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1280 14.2810 39.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
M END
$$$$
BindingDB_20676
PyMOL2.5 3D 0

50 52 0 0 0 0 0 0 0 0999 V2000
18.1936 16.0518 32.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4323 18.3879 32.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5420 18.4144 31.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7390 17.2078 33.2855 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5327 15.0421 33.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0289 19.5181 33.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2774 16.0208 31.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9794 17.2423 31.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0779 16.9970 30.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8386 15.6227 30.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8876 15.0377 29.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5749 15.0398 31.2217 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6189 13.6372 31.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9095 13.3242 32.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8179 13.1073 34.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4994 13.4048 32.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6013 12.9311 34.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9185 12.6188 35.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5069 12.6902 35.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8212 12.3939 36.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.3411 11.5847 37.3863 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8369 11.2544 38.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9405 12.4718 39.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8543 12.1565 41.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9882 11.3735 41.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2648 11.7769 41.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7730 10.2677 42.4666 O 0 5 0 0 0 0 0 0 0 0 0 0
12.4950 10.6314 38.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4911 10.8988 39.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2197 9.8166 37.5567 O 0 5 0 0 0 0 0 0 0 0 0 0
19.3902 17.2195 34.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6764 19.4809 33.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8410 20.3585 32.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6742 17.6993 29.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8978 15.4658 29.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8049 13.9581 29.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2087 15.2717 28.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1765 13.0201 30.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6717 13.3263 31.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7950 13.1782 34.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9530 13.6820 32.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6291 12.8701 33.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4702 12.3544 36.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1967 11.1782 37.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5036 10.4826 39.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8909 12.9893 39.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1420 13.1837 39.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8223 13.1059 41.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9182 11.6294 41.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
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2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
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7 8 2 0 0 0 0
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8 9 1 0 0 0 0
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10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
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15 19 2 0 0 0 0
17 18 2 0 0 0 0
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22 23 1 0 0 0 0
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23 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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29 30 2 0 0 0 0
29 31 1 0 0 0 0
4 32 1 0 0 0 0
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11 36 1 0 0 0 0
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22 45 1 0 0 0 0
23 46 1 0 0 0 0
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24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
M END
$$$$
BindingDB_50008294
PyMOL2.5 3D 0

56 58 0 0 0 0 0 0 0 0999 V2000
12.8065 19.3059 32.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5341 19.8046 30.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8643 19.0872 29.8886 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4039 18.1358 32.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7823 17.3649 31.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4841 17.8733 30.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8285 17.1233 28.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4627 15.8748 29.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7708 15.3485 30.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4359 16.1185 31.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5876 17.7715 33.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9559 21.0095 30.8839 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3549 13.9791 30.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2223 13.7804 31.5768 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7357 13.3016 32.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6292 14.1290 31.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1352 14.9477 32.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3484 13.1465 33.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8632 12.7744 34.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7565 12.5005 35.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6065 12.9521 33.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3054 12.1312 36.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0402 12.7813 38.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1453 11.5970 38.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1724 12.7687 39.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7994 12.1854 41.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4772 10.4329 38.1997 O 0 5 0 0 0 0 0 0 0 0 0 0
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16.2055 11.7795 41.6207 O 0 5 0 0 0 0 0 0 0 0 0 0
14.6864 10.2029 42.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5903 15.6475 33.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6691 19.4423 29.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6013 17.4746 27.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.7624 21.3809 30.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5356 13.2622 30.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9206 13.7311 29.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2294 13.2165 31.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6360 13.3590 32.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.6139 12.9999 33.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.9312 11.5205 41.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 55 1 0 0 0 0
35 56 1 0 0 0 0
M END
$$$$
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