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taba.mol2
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taba.mol2
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# Mol2 written by MVD (www.molegro.com)
@<TRIPOS>MOLECULE
CMG
34 36 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 2.4450 28.9910 7.3460 N.ar 1 CMG1 0.0000
2 C1 2.9810 29.9600 6.6140 C.cat 1 CMG1 0.0000
3 N2 2.3900 31.1700 6.6090 N.ar 1 CMG1 0.0000
4 C2 1.3010 31.4190 7.3260 C.ar 1 CMG1 0.0000
5 C3 0.7490 30.4080 8.0490 C.ar 1 CMG1 0.0000
6 C4 1.3270 29.1410 8.0570 C.ar 1 CMG1 0.0000
7 O1 0.7220 28.1600 8.8410 O.3 1 CMG1 0.0000
8 C5 1.7060 27.1180 9.1120 C.3 1 CMG1 0.0000
9 N3 -0.2920 31.0010 8.6180 N.ar 1 CMG1 0.0000
10 C6 -0.4920 32.3190 8.2780 C.ar 1 CMG1 0.0000
11 N4 0.5880 32.5280 7.4900 N.ar 1 CMG1 0.0000
12 N5 4.1220 29.9810 5.8800 N.pl3 1 CMG1 0.0000
13 C7 0.9790 26.3030 10.2570 C.3 1 CMG1 0.0000
14 C8 -0.2230 25.5700 9.5700 C.3 1 CMG1 0.0000
15 C9 -0.7780 24.5780 10.5920 C.3 1 CMG1 0.0000
16 C10 0.1720 23.3870 10.3210 C.3 1 CMG1 0.0000
17 C11 1.3640 23.9990 11.1710 C.3 1 CMG1 0.0000
18 C12 1.8480 25.0470 10.1260 C.3 1 CMG1 0.0000
19 H1 2.6566 27.5530 9.4206 H 1 CMG1 0.0000
20 H2 2.0084 26.5606 8.2254 H 1 CMG1 0.0000
21 H3 -1.2930 33.0012 8.5626 H 1 CMG1 0.0000
22 H4 4.3884 30.8332 5.3665 H 1 CMG1 0.0000
23 H5 4.7217 29.1447 5.8363 H 1 CMG1 0.0000
24 H6 0.7895 26.8679 11.1697 H 1 CMG1 0.0000
25 H7 0.0835 25.0564 8.6588 H 1 CMG1 0.0000
26 H8 -0.9985 26.2811 9.2852 H 1 CMG1 0.0000
27 H9 -1.8382 24.3545 10.4729 H 1 CMG1 0.0000
28 H10 -0.7908 24.9389 11.6204 H 1 CMG1 0.0000
29 H11 0.3681 23.1418 9.2772 H 1 CMG1 0.0000
30 H12 -0.1855 22.3876 10.5688 H 1 CMG1 0.0000
31 H13 2.1205 23.2959 11.5197 H 1 CMG1 0.0000
32 H14 1.0887 24.4103 12.1422 H 1 CMG1 0.0000
33 H15 2.8892 25.3076 10.3158 H 1 CMG1 0.0000
34 H16 1.7701 24.6449 9.1159 H 1 CMG1 0.0000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 2 12 1
5 3 4 ar
6 4 5 ar
7 4 11 ar
8 5 6 ar
9 5 9 ar
10 6 7 1
11 7 8 1
12 8 13 1
13 9 10 ar
14 10 11 ar
15 13 14 1
16 13 18 1
17 14 15 1
18 15 16 1
19 16 17 1
20 17 18 1
21 8 19 1
22 8 20 1
23 10 21 1
24 12 22 1
25 12 23 1
26 13 24 1
27 14 25 1
28 14 26 1
29 15 27 1
30 15 28 1
31 16 29 1
32 16 30 1
33 17 31 1
34 17 32 1
35 18 33 1
36 18 34 1
@<TRIPOS>SUBSTRUCTURE
1 CMG1 1 GROUP 1 CMG 1
@<TRIPOS>MOLECULE
U55
27 28 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 14.2130 8.6870 24.6230 N.pl3 1 U5555 0.0000
2 C1 13.4030 9.5650 23.9370 C.ar 1 U5555 0.0000
3 N2 13.7080 9.8330 22.6380 N.ar 1 U5555 0.0000
4 C2 12.8280 10.6440 21.9280 C.ar 1 U5555 0.0000
5 N3 11.7900 11.2960 22.4730 N.ar 1 U5555 0.0000
6 C3 12.2500 10.1510 24.5330 C.ar 1 U5555 0.0000
7 C4 11.4710 11.0590 23.8010 C.ar 1 U5555 0.0000
8 N4 10.4610 11.7520 24.3080 N.pl3 1 U5555 0.0000
9 C5 9.6680 11.5140 25.3580 C.ar 1 U5555 0.0000
10 C6 8.8140 12.5290 25.8590 C.ar 1 U5555 0.0000
11 C7 8.0310 12.3130 27.0080 C.ar 1 U5555 0.0000
12 C8 9.6380 10.2460 25.9770 C.ar 1 U5555 0.0000
13 C9 8.8770 10.0340 27.1320 C.ar 1 U5555 0.0000
14 C10 8.0690 11.0510 27.6560 C.ar 1 U5555 0.0000
15 S1 6.8790 10.6850 28.8500 S.o2 1 U5555 0.0000
16 O1 5.9160 9.7910 28.2910 O.2 1 U5555 0.0000
17 O2 6.1970 11.9810 29.1600 O.2 1 U5555 0.0000
18 N5 7.4650 10.1110 30.2190 N.pl3 1 U5555 -1.0000
19 H1 14.0109 8.4618 25.6076 H 1 U5555 0.0000
20 H2 15.0207 8.2557 24.1514 H 1 U5555 0.0000
21 H3 12.9932 10.7572 20.8566 H 1 U5555 0.0000
22 H4 11.9735 9.8945 25.5557 H 1 U5555 0.0000
23 H5 8.7634 13.4899 25.3470 H 1 U5555 0.0000
24 H6 7.3988 13.1106 27.3982 H 1 U5555 0.0000
25 H7 10.2132 9.4238 25.5512 H 1 U5555 0.0000
26 H8 8.9135 9.0652 27.6302 H 1 U5555 0.0000
27 H9 6.8270 9.8647 30.9892 H 1 U5555 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 6 ar
4 3 4 ar
5 4 5 ar
6 5 7 ar
7 6 7 ar
8 7 8 1
9 8 9 1
10 9 10 1
11 9 12 2
12 10 11 2
13 11 14 1
14 12 13 2
15 13 14 1
16 14 15 1
17 15 16 2
18 15 17 2
19 15 18 1
20 1 19 1
21 1 20 1
22 4 21 1
23 6 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 18 27 1
@<TRIPOS>SUBSTRUCTURE
1 U5555 1 GROUP 1 U55 1
@<TRIPOS>MOLECULE
CK5
34 36 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 17.3240 44.2610 8.6060 O.3 1 CK55 0.0000
2 C1 17.6000 45.2300 9.5260 C.ar 1 CK55 0.0000
3 C2 16.8520 45.3760 10.7270 C.ar 1 CK55 0.0000
4 C3 17.1670 46.4200 11.6750 C.ar 1 CK55 0.0000
5 C4 18.2390 47.2920 11.3720 C.ar 1 CK55 0.0000
6 C5 18.9920 47.1490 10.1780 C.ar 1 CK55 0.0000
7 C6 18.6650 46.1180 9.2610 C.ar 1 CK55 0.0000
8 N1 16.4860 46.6860 12.9470 N.pl3 1 CK55 0.0000
9 C7 15.3970 46.0000 13.5540 C.cat 1 CK55 0.0000
10 N2 15.2400 46.2990 14.8440 N.ar 1 CK55 0.0000
11 C8 14.2560 45.7080 15.5500 C.ar 1 CK55 0.0000
12 N3 14.6440 45.1440 12.9070 N.ar 1 CK55 0.0000
13 C9 13.6330 44.5040 13.5490 C.ar 1 CK55 0.0000
14 C10 13.3940 44.7700 14.9350 C.ar 1 CK55 0.0000
15 C11 12.8660 43.5650 12.7860 C.ar 1 CK55 0.0000
16 C12 11.6170 42.9260 12.8830 C.ar 1 CK55 0.0000
17 C13 10.5430 43.0470 13.9610 C.3 1 CK55 0.0000
18 S1 13.6190 43.0010 11.3280 S.3 1 CK55 0.0000
19 C14 12.3360 42.0210 10.9520 C.ar 1 CK55 0.0000
20 N4 11.3470 42.0570 11.8280 N.ar 1 CK55 0.0000
21 C15 12.3820 41.1970 9.7010 C.3 1 CK55 0.0000
22 H1 16.5231 43.7229 8.9664 H 1 CK55 0.0000
23 H2 16.0300 44.6910 10.9350 H 1 CK55 0.0000
24 H3 18.4916 48.0901 12.0701 H 1 CK55 0.0000
25 H4 19.8178 47.8283 9.9666 H 1 CK55 0.0000
26 H5 19.2417 46.0100 8.3424 H 1 CK55 0.0000
27 H6 14.1232 45.9547 16.6034 H 1 CK55 0.0000
28 H7 12.5927 44.2774 15.4857 H 1 CK55 0.0000
29 H8 9.7240 42.3891 13.6702 H 1 CK55 0.0000
30 H9 10.9986 42.7358 14.9011 H 1 CK55 0.0000
31 H10 10.2338 44.0919 13.9869 H 1 CK55 0.0000
32 H11 11.4479 40.6373 9.6536 H 1 CK55 0.0000
33 H12 12.4817 41.8906 8.8661 H 1 CK55 0.0000
34 H13 13.2458 40.5375 9.7854 H 1 CK55 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 7 ar
4 3 4 ar
5 4 5 ar
6 4 8 2
7 5 6 ar
8 6 7 ar
9 8 9 1
10 9 10 ar
11 9 12 ar
12 10 11 ar
13 11 14 ar
14 12 13 ar
15 13 14 ar
16 13 15 1
17 15 16 ar
18 15 18 ar
19 16 17 1
20 16 20 ar
21 18 19 ar
22 19 20 ar
23 19 21 1
24 1 22 1
25 3 23 1
26 5 24 1
27 6 25 1
28 7 26 1
29 11 27 1
30 14 28 1
31 17 29 1
32 17 30 1
33 17 31 1
34 21 32 1
35 21 33 1
36 21 34 1
@<TRIPOS>SUBSTRUCTURE
1 CK55 1 GROUP 1 CK5 1
@<TRIPOS>MOLECULE
CK7
34 36 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 14.7020 -5.2550 10.1310 N.pl3 1 CK77 0.0000
2 C1 14.7660 -5.9900 11.4310 C.ar 1 CK77 0.0000
3 N2 15.4960 -5.8690 12.5650 N.ar 1 CK77 0.0000
4 C2 15.1960 -6.8040 13.5350 C.ar 1 CK77 0.0000
5 C3 15.8970 -6.8110 14.8620 C.3 1 CK77 0.0000
6 S1 13.6990 -7.2760 11.4070 S.3 1 CK77 0.0000
7 C4 14.1890 -7.7700 12.9130 C.ar 1 CK77 0.0000
8 C5 13.2790 -8.8080 13.4660 C.ar 1 CK77 0.0000
9 N3 12.3730 -9.3710 12.6010 N.ar 1 CK77 0.0000
10 C6 13.3580 -9.2110 14.7900 C.ar 1 CK77 0.0000
11 C7 12.4300 -10.1380 15.1760 C.ar 1 CK77 0.0000
12 N4 11.5250 -10.6350 14.2790 N.ar 1 CK77 0.0000
13 C8 11.5050 -10.2940 13.0070 C.cat 1 CK77 0.0000
14 N5 10.5780 -10.8880 12.2810 N.pl3 1 CK77 0.0000
15 C9 10.0520 -10.2350 11.0800 C.ar 1 CK77 0.0000
16 C10 8.8050 -10.6350 10.5230 C.ar 1 CK77 0.0000
17 C11 10.7100 -9.1400 10.4320 C.ar 1 CK77 0.0000
18 C12 10.1840 -8.4610 9.2830 C.ar 1 CK77 0.0000
19 N6 10.7800 -7.3830 8.6140 N.pl3 1 CK77 0.0000
20 O1 10.4450 -6.2070 8.8780 O.2 1 CK77 0.0000
21 O2 11.6570 -7.5990 7.7480 O.2 1 CK77 0.0000
22 C13 8.9600 -8.8910 8.7530 C.ar 1 CK77 0.0000
23 C14 8.2690 -9.9550 9.3830 C.ar 1 CK77 0.0000
24 H1 14.0377 -5.5537 9.4027 H 1 CK77 0.0000
25 H2 15.3222 -4.4499 9.9635 H 1 CK77 0.0000
26 H3 15.4813 -7.6380 15.4377 H 1 CK77 0.0000
27 H4 16.9591 -6.9510 14.6606 H 1 CK77 0.0000
28 H5 15.6972 -5.8485 15.3330 H 1 CK77 0.0000
29 H6 14.1078 -8.8163 15.4757 H 1 CK77 0.0000
30 H7 12.4113 -10.4845 16.2093 H 1 CK77 0.0000
31 H8 8.2546 -11.4643 10.9672 H 1 CK77 0.0000
32 H9 11.6652 -8.8034 10.8351 H 1 CK77 0.0000
33 H10 8.5445 -8.4122 7.8663 H 1 CK77 0.0000
34 H11 7.3013 -10.2649 8.9884 H 1 CK77 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 2
3 2 6 1
4 3 4 1
5 4 5 1
6 4 7 1
7 6 7 1
8 7 8 1
9 8 9 ar
10 8 10 ar
11 9 13 ar
12 10 11 ar
13 11 12 ar
14 12 13 ar
15 13 14 1
16 14 15 1
17 15 16 ar
18 15 17 ar
19 16 23 ar
20 17 18 ar
21 18 19 1
22 18 22 ar
23 19 20 2
24 19 21 2
25 22 23 ar
26 1 24 1
27 1 25 1
28 5 26 1
29 5 27 1
30 5 28 1
31 10 29 1
32 11 30 1
33 16 31 1
34 17 32 1
35 22 33 1
36 23 34 1
@<TRIPOS>SUBSTRUCTURE
1 CK77 1 GROUP 1 CK7 1
@<TRIPOS>MOLECULE
PM1
41 44 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 12.1640 -8.8880 22.8640 C.ar 1 PM11 0.0000
2 C2 13.0340 -9.2590 23.9350 C.ar 1 PM11 0.0000
3 N1 13.9760 -10.2500 23.8420 N.ar 1 PM11 0.0000
4 C3 14.1340 -10.9480 22.5960 C.ar 1 PM11 0.0000
5 C4 13.3150 -10.6450 21.5040 C.ar 1 PM11 0.0000
6 C5 12.3350 -9.6040 21.6290 C.ar 1 PM11 0.0000
7 C6 14.9410 -10.7780 24.7210 C.ar 1 PM11 0.0000
8 C7 15.5940 -11.7950 23.9830 C.ar 1 PM11 0.0000
9 N2 15.1130 -11.8720 22.7300 N.ar 1 PM11 0.0000
10 C8 15.2930 -10.4970 26.1290 C.2 1 PM11 0.0000
11 C9 14.6600 -9.4620 26.9840 C.ar 1 PM11 0.0000
12 C10 13.3970 -9.7370 27.6360 C.ar 1 PM11 0.0000
13 C11 12.7780 -8.7330 28.4710 C.ar 1 PM11 0.0000
14 C12 13.4230 -7.4700 28.6490 C.ar 1 PM11 0.0000
15 C13 14.6680 -7.1930 28.0000 C.ar 1 PM11 0.0000
16 C14 15.2930 -8.1840 27.1670 C.ar 1 PM11 0.0000
17 C15 11.1070 -7.7970 22.9750 C.2 1 PM11 0.0000
18 C16 10.9440 -7.0500 24.3110 C.ar 1 PM11 0.0000
19 C17 9.7520 -7.2480 25.0880 C.ar 1 PM11 0.0000
20 C18 9.5190 -6.5890 26.3420 C.ar 1 PM11 0.0000
21 C19 10.4960 -5.6770 26.8580 C.ar 1 PM11 0.0000
22 C20 11.7070 -5.4310 26.1370 C.ar 1 PM11 0.0000
23 C21 11.9280 -6.0940 24.8830 C.ar 1 PM11 0.0000
24 O1 10.3790 -7.5170 21.9890 O.2 1 PM11 0.0000
25 O2 16.2190 -11.1720 26.6280 O.2 1 PM11 0.0000
26 N3 16.6740 -12.6470 24.4810 N.pl3 1 PM11 0.0000
27 F1 8.8000 -8.0830 24.6690 F 1 PM11 0.0000
28 F2 13.0910 -5.8090 24.2780 F 1 PM11 0.0000
29 H1 12.9433 -8.7232 24.8799 H 1 PM11 0.0000
30 H2 13.4197 -11.1935 20.5679 H 1 PM11 0.0000
31 H3 11.7094 -9.3518 20.7727 H 1 PM11 0.0000
32 H4 12.9120 -10.7032 27.4968 H 1 PM11 0.0000
33 H5 11.8263 -8.9374 28.9614 H 1 PM11 0.0000
34 H6 12.9633 -6.7124 29.2836 H 1 PM11 0.0000
35 H7 15.1460 -6.2232 28.1383 H 1 PM11 0.0000
36 H8 16.2421 -7.9677 26.6765 H 1 PM11 0.0000
37 H9 8.6023 -6.7818 26.8993 H 1 PM11 0.0000
38 H10 10.3158 -5.1679 27.8048 H 1 PM11 0.0000
39 H11 12.4552 -4.7463 26.5363 H 1 PM11 0.0000
40 H12 17.0893 -13.3631 23.8681 H 1 PM11 0.0000
41 H13 17.0191 -12.5307 25.4445 H 1 PM11 0.0000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 17 1
4 2 3 ar
5 3 4 ar
6 3 7 ar
7 4 5 ar
8 4 9 ar
9 5 6 ar
10 7 8 ar
11 7 10 1
12 8 9 ar
13 8 26 1
14 10 11 1
15 10 25 2
16 11 12 ar
17 11 16 ar
18 12 13 ar
19 13 14 ar
20 14 15 ar
21 15 16 ar
22 17 18 1
23 17 24 2
24 18 19 ar
25 18 23 ar
26 19 20 ar
27 19 27 1
28 20 21 ar
29 21 22 ar
30 22 23 ar
31 23 28 1
32 2 29 1
33 5 30 1
34 6 31 1
35 12 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 16 36 1
40 20 37 1
41 21 38 1
42 22 39 1
43 26 40 1
44 26 41 1
@<TRIPOS>SUBSTRUCTURE
1 PM11 1 GROUP 1 PM1 1
@<TRIPOS>MOLECULE
3FP
54 56 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 13.6820 -8.5830 13.3310 C.ar 1 3FP3 0.0000
2 N1 11.9190 -10.3240 14.4390 N.ar 1 3FP3 0.0000
3 C2 12.6230 -9.1040 12.5640 C.ar 1 3FP3 0.0000
4 C3 14.2580 -5.4090 9.3020 C.ar 1 3FP3 0.0000
5 C4 13.2990 -5.2970 10.3030 C.ar 1 3FP3 0.0000
6 C5 13.4090 -6.0450 11.4740 C.ar 1 3FP3 0.0000
7 C6 14.4870 -6.9260 11.6460 C.ar 1 3FP3 0.0000
8 C7 11.7200 -10.0030 13.1650 C.ar 1 3FP3 0.0000
9 C8 9.5630 -11.5030 10.5110 C.ar 1 3FP3 0.0000
10 C9 10.1720 -10.4300 11.1890 C.ar 1 3FP3 0.0000
11 C10 15.4470 -7.0190 10.6380 C.ar 1 3FP3 0.0000
12 C11 15.3400 -6.2760 9.4650 C.ar 1 3FP3 0.0000
13 C12 9.1030 -11.3750 9.1970 C.ar 1 3FP3 0.0000
14 C13 9.2860 -10.5320 6.1020 C.3 1 3FP3 0.0000
15 C14 9.8250 -9.0790 9.2400 C.ar 1 3FP3 0.0000
16 C15 9.2580 -10.1480 8.5420 C.ar 1 3FP3 0.0000
17 C16 10.2890 -9.2010 10.5380 C.ar 1 3FP3 0.0000
18 C17 12.9250 -9.8250 15.1460 C.ar 1 3FP3 0.0000
19 N2 13.7980 -8.9810 14.6210 N.ar 1 3FP3 0.0000
20 N3 14.6340 -7.6940 12.8110 N.pl3 1 3FP3 0.0000
21 F1 12.4700 -5.9310 12.4440 F 1 3FP3 0.0000
22 N4 10.6150 -10.5950 12.5240 N.pl3 1 3FP3 0.0000
23 O1 8.7970 -9.8710 7.2750 O.3 1 3FP3 0.0000
24 C18 16.4170 -6.4150 8.3870 C.3 1 3FP3 0.0000
25 F2 16.7700 -5.1930 7.7780 F 1 3FP3 0.0000
26 F3 17.5840 -6.8690 9.0030 F 1 3FP3 0.0000
27 F4 16.0260 -7.3450 7.3990 F 1 3FP3 0.0000
28 C19 8.5310 -9.8690 4.9180 C.3 1 3FP3 0.0000
29 C20 7.8630 -10.8470 3.9230 C.3 1 3FP3 0.0000
30 C21 5.8170 -11.4900 5.0570 C.3 1 3FP3 0.0000
31 C22 6.6690 -12.7830 3.3390 C.3 1 3FP3 0.0000
32 N5 7.0890 -11.9730 4.4970 N.3 1 3FP3 1.0000
33 O2 7.5400 -8.9230 5.3700 O.3 1 3FP3 0.0000
34 H1 12.5032 -8.8159 11.5196 H 1 3FP3 0.0000
35 H2 14.1648 -4.8196 8.3898 H 1 3FP3 0.0000
36 H3 12.4554 -4.6195 10.1709 H 1 3FP3 0.0000
37 H4 9.4472 -12.4579 11.0236 H 1 3FP3 0.0000
38 H5 16.2981 -7.6868 10.7713 H 1 3FP3 0.0000
39 H6 8.6313 -12.2173 8.6909 H 1 3FP3 0.0000
40 H7 9.0542 -11.5943 6.1790 H 1 3FP3 0.0000
41 H8 10.3730 -10.4814 6.0387 H 1 3FP3 0.0000
42 H9 9.9050 -8.1120 8.7434 H 1 3FP3 0.0000
43 H10 10.7400 -8.3483 11.0454 H 1 3FP3 0.0000
44 H11 13.0353 -10.1191 16.1898 H 1 3FP3 0.0000
45 H12 9.3272 -9.3612 4.3736 H 1 3FP3 0.0000
46 H13 8.6535 -11.3054 3.3288 H 1 3FP3 0.0000
47 H14 7.1158 -10.2597 3.3892 H 1 3FP3 0.0000
48 H15 5.2966 -12.3583 5.4612 H 1 3FP3 0.0000
49 H16 6.0650 -10.7678 5.8349 H 1 3FP3 0.0000
50 H17 5.2628 -11.0300 4.2388 H 1 3FP3 0.0000
51 H18 6.0947 -13.6232 3.7293 H 1 3FP3 0.0000
52 H19 6.0627 -12.1386 2.7024 H 1 3FP3 0.0000
53 H20 7.5772 -13.1124 2.8343 H 1 3FP3 0.0000
54 H21 8.0101 -8.2861 6.0289 H 1 3FP3 0.0000
@<TRIPOS>BOND
1 1 3 ar
2 1 19 ar
3 1 20 1
4 2 8 ar
5 2 18 ar
6 3 8 ar
7 4 5 ar
8 4 12 ar
9 5 6 ar
10 6 7 ar
11 6 21 1
12 7 11 ar
13 7 20 1
14 8 22 1
15 9 10 ar
16 9 13 ar
17 10 17 ar
18 10 22 1
19 11 12 ar
20 12 24 1
21 13 16 ar
22 14 23 1
23 14 28 1
24 15 16 ar
25 15 17 ar
26 16 23 1
27 18 19 ar
28 24 25 1
29 24 26 1
30 24 27 1
31 28 29 1
32 28 33 1
33 29 32 1
34 30 32 1
35 31 32 1
36 3 34 1
37 4 35 1
38 5 36 1
39 9 37 1
40 11 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 17 43 1
46 18 44 1
47 28 45 1
48 29 46 1
49 29 47 1
50 30 48 1
51 30 49 1
52 30 50 1
53 31 51 1
54 31 52 1
55 31 53 1
56 33 54 1
@<TRIPOS>SUBSTRUCTURE
1 3FP3 1 GROUP 1 3FP 1
@<TRIPOS>MOLECULE
CDK
48 50 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 29.4980 31.1520 26.4930 C.3 1 CDK2 0.0000
2 C2 28.6540 30.1220 25.7410 C.2 1 CDK2 0.0000
3 N1 29.1410 29.3670 24.7430 N.am 1 CDK2 0.0000
4 C3 30.5450 29.4560 24.2860 C.3 1 CDK2 0.0000
5 C4 28.2630 28.5150 24.1930 C.2 1 CDK2 0.0000
6 O1 28.5090 27.7220 23.2860 O.2 1 CDK2 0.0000
7 S1 26.7570 28.6600 24.9740 S.3 1 CDK2 0.0000
8 C5 27.3150 29.8520 26.0450 C.2 1 CDK2 0.0000
9 C6 26.5150 30.4950 26.9850 C.ar 1 CDK2 0.0000
10 N2 25.5090 29.8410 27.5940 N.ar 1 CDK2 0.0000
11 C7 26.7310 31.8440 27.2430 C.ar 1 CDK2 0.0000
12 C8 25.9060 32.4940 28.1460 C.ar 1 CDK2 0.0000
13 N3 24.9240 31.8210 28.7180 N.ar 1 CDK2 0.0000
14 C9 24.7120 30.5280 28.4380 C.cat 1 CDK2 0.0000
15 N4 23.7130 29.9770 29.1090 N.pl3 1 CDK2 0.0000
16 C10 23.1060 28.8330 28.8340 C.ar 1 CDK2 0.0000
17 C11 22.1780 28.4250 29.7840 C.ar 1 CDK2 0.0000
18 C12 21.4380 27.2680 29.6190 C.ar 1 CDK2 0.0000
19 C13 23.2980 28.0950 27.6740 C.ar 1 CDK2 0.0000
20 C14 22.5450 26.9330 27.4920 C.ar 1 CDK2 0.0000
21 C15 21.6290 26.5230 28.4640 C.ar 1 CDK2 0.0000
22 S2 20.6350 25.0970 28.2840 S.o2 1 CDK2 0.0000
23 O2 19.4840 25.4450 27.3850 O.2 1 CDK2 0.0000
24 O3 20.0620 24.7470 29.6370 O.2 1 CDK2 0.0000
25 N5 21.4760 23.8290 27.6680 N.pl3 1 CDK2 0.0000
26 C16 20.6200 22.6290 27.6210 C.3 1 CDK2 0.0000
27 C17 20.7430 21.8030 28.9100 C.3 1 CDK2 0.0000
28 O4 19.6010 21.9430 29.7940 O.3 1 CDK2 0.0000
29 C18 19.2510 20.6700 30.3310 C.3 1 CDK2 0.0000
30 H1 28.8504 31.6100 27.2407 H 1 CDK2 0.0000
31 H2 30.3267 30.6119 26.9508 H 1 CDK2 0.0000
32 H3 29.8445 31.8781 25.7576 H 1 CDK2 0.0000
33 H4 30.6618 28.7386 23.4737 H 1 CDK2 0.0000
34 H5 30.7060 30.4799 23.9487 H 1 CDK2 0.0000
35 H6 31.1746 29.2070 25.1402 H 1 CDK2 0.0000
36 H7 27.5366 32.3814 26.7427 H 1 CDK2 0.0000
37 H8 26.0650 33.5464 28.3813 H 1 CDK2 0.0000
38 H9 22.0298 29.0297 30.6787 H 1 CDK2 0.0000
39 H10 20.7227 26.9495 30.3773 H 1 CDK2 0.0000
40 H11 24.0198 28.4151 26.9226 H 1 CDK2 0.0000
41 H12 22.6728 26.3418 26.5852 H 1 CDK2 0.0000
42 H13 20.9715 22.0218 26.7868 H 1 CDK2 0.0000
43 H14 19.5877 22.9466 27.4739 H 1 CDK2 0.0000
44 H15 21.6276 22.1110 29.4674 H 1 CDK2 0.0000
45 H16 20.7569 20.7512 28.6242 H 1 CDK2 0.0000
46 H17 18.3930 20.8250 30.9851 H 1 CDK2 0.0000
47 H18 19.0061 20.0247 29.4874 H 1 CDK2 0.0000
48 H19 20.1192 20.3064 30.8807 H 1 CDK2 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 2
3 2 8 1
4 3 4 1
5 3 5 2
6 5 6 2
7 5 7 1
8 7 8 1
9 8 9 1
10 9 10 ar
11 9 11 ar
12 10 14 ar
13 11 12 ar
14 12 13 ar
15 13 14 ar
16 14 15 1
17 15 16 2
18 16 17 ar
19 16 19 ar
20 17 18 ar
21 18 21 ar
22 19 20 ar
23 20 21 ar
24 21 22 1
25 22 23 2
26 22 24 2
27 22 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 1 30 1
33 1 31 1
34 1 32 1
35 4 33 1
36 4 34 1
37 4 35 1
38 11 36 1
39 12 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 26 42 1
45 26 43 1
46 27 44 1
47 27 45 1
48 29 46 1
49 29 47 1
50 29 48 1
@<TRIPOS>SUBSTRUCTURE
1 CDK2 1 GROUP 1 CDK 1
@<TRIPOS>MOLECULE
Y8L
49 52 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 21.0300 24.0090 29.2560 C.3 1 Y8L8 0.0000
2 C2 20.8700 22.4770 29.2510 C.3 1 Y8L8 0.0000
3 N1 21.7240 21.8210 28.2490 N.3 1 Y8L8 0.0000
4 C3 21.5470 22.5040 26.9750 C.3 1 Y8L8 0.0000
5 C4 22.3130 23.8260 27.0370 C.3 1 Y8L8 0.0000
6 N2 21.9990 24.5490 28.2820 N.pl3 1 Y8L8 0.0000
7 C5 22.4700 25.8690 28.4570 C.2 1 Y8L8 0.0000
8 C6 23.3890 26.4280 27.5660 C.2 1 Y8L8 0.0000
9 C7 23.8190 27.7550 27.7100 C.2 1 Y8L8 0.0000
10 C8 22.0090 26.6430 29.5180 C.2 1 Y8L8 0.0000
11 C9 22.4710 27.9570 29.6610 C.3 1 Y8L8 0.0000
12 C10 23.3580 28.5430 28.7540 C.2 1 Y8L8 0.0000
13 N3 23.7530 29.8120 28.9680 N.2 1 Y8L8 0.0000
14 C11 24.8420 30.4290 28.4720 C.cat 1 Y8L8 0.0000
15 N4 25.7860 29.8320 27.7130 N.ar 1 Y8L8 0.0000
16 N5 24.9300 31.7550 28.6910 N.ar 1 Y8L8 0.0000
17 C12 25.9450 32.4780 28.2440 C.ar 1 Y8L8 0.0000
18 C13 26.9460 31.8720 27.5050 C.ar 1 Y8L8 0.0000
19 C14 26.8650 30.5010 27.2580 C.ar 1 Y8L8 0.0000
20 C15 27.8370 29.8970 26.4430 C.2 1 Y8L8 0.0000
21 S1 29.2070 30.6630 25.7370 S.3 1 Y8L8 0.0000
22 C16 29.6770 29.2860 24.8710 C.2 1 Y8L8 0.0000
23 O1 30.6760 29.1880 24.1620 O.2 1 Y8L8 0.0000
24 N6 28.8420 28.2790 25.1390 N.am 1 Y8L8 0.0000
25 C17 29.0250 26.9260 24.5410 C.3 1 Y8L8 0.0000
26 C18 27.8370 28.5720 25.9750 C.2 1 Y8L8 0.0000
27 C19 26.8040 27.5160 26.3780 C.3 1 Y8L8 0.0000
28 H1 21.3789 24.3156 30.2421 H 1 Y8L8 0.0000
29 H2 20.0686 24.4216 28.9499 H 1 Y8L8 0.0000
30 H3 19.8354 22.2136 29.0314 H 1 Y8L8 0.0000
31 H4 21.2021 22.1037 30.2198 H 1 Y8L8 0.0000
32 H5 21.4684 20.8277 28.1545 H 1 Y8L8 0.0000
33 H6 20.4829 22.6931 26.8331 H 1 Y8L8 0.0000
34 H7 21.8882 21.8684 26.1578 H 1 Y8L8 0.0000
35 H8 22.0526 24.4573 26.1874 H 1 Y8L8 0.0000
36 H9 23.3822 23.6140 27.0435 H 1 Y8L8 0.0000
37 H10 23.7778 25.8237 26.7464 H 1 Y8L8 0.0000
38 H11 24.5248 28.1726 26.9920 H 1 Y8L8 0.0000
39 H12 21.2951 26.2302 30.2308 H 1 Y8L8 0.0000
40 H13 23.0423 27.9260 30.5887 H 1 Y8L8 0.0000
41 H14 21.5670 28.5559 29.5504 H 1 Y8L8 0.0000
42 H15 25.9921 33.5459 28.4571 H 1 Y8L8 0.0000
43 H16 27.7833 32.4557 27.1225 H 1 Y8L8 0.0000
44 H17 28.2176 26.2987 24.9188 H 1 Y8L8 0.0000
45 H18 28.9724 27.0461 23.4589 H 1 Y8L8 0.0000
46 H19 30.0023 26.5654 24.8617 H 1 Y8L8 0.0000
47 H20 27.0676 26.5966 25.8552 H 1 Y8L8 0.0000
48 H21 26.8715 27.4007 27.4598 H 1 Y8L8 0.0000
49 H22 25.8279 27.8914 26.0706 H 1 Y8L8 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 2 3 1
4 3 4 1
5 4 5 1
6 5 6 1
7 6 7 1
8 7 8 1
9 7 10 2
10 8 9 1
11 9 12 2
12 10 11 1
13 11 12 1
14 12 13 1
15 13 14 2
16 14 15 ar
17 14 16 ar
18 15 19 ar
19 16 17 ar
20 17 18 ar
21 18 19 ar
22 19 20 1
23 20 21 1
24 20 26 1
25 21 22 1
26 22 23 2
27 22 24 1
28 24 25 1
29 24 26 2
30 26 27 1
31 1 28 1
32 1 29 1
33 2 30 1
34 2 31 1
35 3 32 1
36 4 33 1
37 4 34 1
38 5 35 1
39 5 36 1
40 8 37 1
41 9 38 1
42 10 39 1
43 11 40 1
44 11 41 1
45 17 42 1
46 18 43 1
47 25 44 1
48 25 45 1
49 25 46 1
50 27 47 1
51 27 48 1
52 27 49 1
@<TRIPOS>SUBSTRUCTURE
1 Y8L8 1 GROUP 1 Y8L 1
@<TRIPOS>MOLECULE
A07
37 39 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 39.4270 -7.6870 25.5620 C.ar 1 A077 0.0000
2 Cl1 37.9800 -7.6880 22.8980 Cl 1 A077 0.0000
3 C2 40.2440 -6.5870 25.8510 C.ar 1 A077 0.0000
4 C3 39.8200 -5.6070 26.7540 C.ar 1 A077 0.0000
5 C4 38.5750 -5.7250 27.3790 C.ar 1 A077 0.0000
6 C5 37.7640 -6.8320 27.1060 C.ar 1 A077 0.0000
7 C6 38.1830 -7.8050 26.1900 C.ar 1 A077 0.0000
8 C7 39.3150 -8.6950 23.3510 C.ar 1 A077 0.0000
9 C8 39.8160 -9.6030 22.4150 C.ar 1 A077 0.0000
10 C9 40.8690 -10.4530 22.7620 C.ar 1 A077 0.0000
11 C10 41.4350 -10.3960 24.0320 C.ar 1 A077 0.0000
12 C11 40.9560 -9.4580 24.9590 C.ar 1 A077 0.0000
13 C12 39.8680 -8.6360 24.6400 C.ar 1 A077 0.0000
14 N1 41.5610 -11.3490 22.0640 N.ar 1 A077 0.0000
15 N2 42.4290 -11.8890 22.7660 N.ar 1 A077 0.0000
16 C13 42.4770 -11.3210 23.9680 C.ar 1 A077 0.0000
17 N3 43.3290 -11.7590 24.9180 N.am 1 A077 0.0000
18 C14 43.4730 -11.3490 26.1890 C.2 1 A077 0.0000
19 C15 44.5440 -12.1110 26.9810 C.3 1 A077 0.0000
20 C16 45.9230 -11.4400 26.9320 C.3 1 A077 0.0000
21 C17 45.8560 -9.9340 27.2150 C.3 1 A077 0.0000
22 O1 42.8300 -10.4590 26.7450 O.2 1 A077 0.0000
23 H1 41.2171 -6.4940 25.3688 H 1 A077 0.0000
24 H2 40.4599 -4.7515 26.9705 H 1 A077 0.0000
25 H3 38.2376 -4.9579 28.0760 H 1 A077 0.0000
26 H4 36.8024 -6.9375 27.6082 H 1 A077 0.0000
27 H5 37.5388 -8.6553 25.9663 H 1 A077 0.0000
28 H6 39.3856 -9.6483 21.4146 H 1 A077 0.0000
29 H7 41.4341 -9.3685 25.9344 H 1 A077 0.0000
30 H8 43.9609 -12.5182 24.6262 H 1 A077 0.0000
31 H9 44.6423 -13.1012 26.5360 H 1 A077 0.0000
32 H10 44.2269 -12.1387 28.0235 H 1 A077 0.0000
33 H11 46.3269 -11.5753 25.9287 H 1 A077 0.0000
34 H12 46.5466 -11.8981 27.6998 H 1 A077 0.0000
35 H13 46.8757 -9.5533 27.1577 H 1 A077 0.0000
36 H14 45.2157 -9.4942 26.4503 H 1 A077 0.0000
37 H15 45.4348 -9.8158 28.2134 H 1 A077 0.0000
@<TRIPOS>BOND
1 1 13 1
2 1 3 ar
3 1 7 ar
4 2 8 1
5 3 4 ar
6 4 5 ar
7 5 6 ar
8 6 7 ar
9 8 9 ar
10 8 13 ar
11 9 10 ar
12 10 14 ar
13 10 11 ar
14 11 16 ar
15 11 12 ar
16 12 13 ar
17 14 15 ar
18 15 16 ar
19 16 17 1
20 17 18 am
21 18 22 2
22 18 19 1
23 19 20 1
24 20 21 1
25 3 23 1
26 4 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 9 28 1
31 12 29 1
32 17 30 1
33 19 31 1
34 19 32 1
35 20 33 1
36 20 34 1
37 21 35 1
38 21 36 1
39 21 37 1
@<TRIPOS>SUBSTRUCTURE
1 A077 1 GROUP 1 A07 1