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| @<TRIPOS>MOLECULE |
| 6e4c_ligand |
| 34 36 1 0 0 |
| SMALL |
| GAST_HUCK |
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| @<TRIPOS>ATOM |
| 1 OAB -17.3930 16.1710 14.5340 O.co2 1 HRJ -0.5468 |
| 2 CAO -18.3870 16.4560 15.2480 C.2 1 HRJ 0.1159 |
| 3 OAE -18.3040 16.4170 16.4730 O.co2 1 HRJ -0.5468 |
| 4 CAV -19.5730 16.9570 14.7670 C.2 1 HRJ 0.1348 |
| 5 NAL -20.5780 17.1150 15.7280 N.2 1 HRJ -0.2637 |
| 6 CAT -19.8080 17.2850 13.4470 C.3 1 HRJ 0.1955 |
| 7 OAF -18.8420 17.0860 12.5530 O.3 1 HRJ -0.3506 |
| 8 CAW -21.0280 17.8260 13.0550 C.2 1 HRJ 0.1528 |
| 9 OAC -21.2880 18.1550 11.8830 O.2 1 HRJ -0.4000 |
| 10 CAJ -22.0040 17.9840 14.0460 C.2 1 HRJ 0.0034 |
| 11 CAR -21.8180 17.6030 15.3820 C.2 1 HRJ 0.0460 |
| 12 CAU -22.9030 17.8530 16.2660 C.ar 1 HRJ 0.0051 |
| 13 CAP -24.1590 17.2870 16.0160 C.ar 1 HRJ -0.0304 |
| 14 CAA -24.3830 16.3660 14.9490 C.3 1 HRJ -0.0279 |
| 15 CAI -25.2430 17.6120 16.8210 C.ar 1 HRJ -0.0448 |
| 16 CAH -22.7830 18.7500 17.3310 C.ar 1 HRJ -0.0535 |
| 17 CAG -23.8830 19.0610 18.1500 C.ar 1 HRJ -0.0528 |
| 18 CAQ -25.1410 18.4870 17.9130 C.ar 1 HRJ 0.0201 |
| 19 CAS -26.2550 18.7830 18.6480 C.2 1 HRJ 0.1705 |
| 20 NAK -26.3050 19.2380 19.9090 N.2 1 HRJ -0.1338 |
| 21 OAN -27.8830 19.4250 20.1700 O.3 1 HRJ -0.1292 |
| 22 CAX -28.4570 19.0910 19.0330 C.2 1 HRJ 0.3848 |
| 23 OAD -29.6840 19.1120 18.8200 O.2 1 HRJ -0.3791 |
| 24 NAM -27.5210 18.7280 18.1330 N.am 1 HRJ -0.1901 |
| 25 H1 -20.1978 16.2735 13.2602 H 1 HRJ 0.1124 |
| 26 H2 -19.1461 17.3560 11.6945 H 1 HRJ 0.2187 |
| 27 H3 -22.9583 18.4264 13.7640 H 1 HRJ 0.0550 |
| 28 H4 -25.4387 16.0571 14.9469 H 1 HRJ 0.0405 |
| 29 H5 -23.7427 15.4823 15.0869 H 1 HRJ 0.0405 |
| 30 H6 -24.1403 16.8488 13.9909 H 1 HRJ 0.0405 |
| 31 H7 -26.2077 17.1715 16.5964 H 1 HRJ 0.0569 |
| 32 H8 -21.8240 19.2147 17.5294 H 1 HRJ 0.0634 |
| 33 H9 -23.7573 19.7530 18.9749 H 1 HRJ 0.0583 |
| 34 H10 -27.7288 18.4500 17.1952 H 1 HRJ 0.2345 |
| @<TRIPOS>BOND |
| 1 1 2 ar |
| 2 2 3 ar |
| 3 2 4 1 |
| 4 4 5 2 |
| 5 4 6 1 |
| 6 5 11 1 |
| 7 6 7 1 |
| 8 6 8 1 |
| 9 8 9 2 |
| 10 8 10 1 |
| 11 10 11 2 |
| 12 11 12 1 |
| 13 12 13 ar |
| 14 12 16 ar |
| 15 13 14 1 |
| 16 13 15 ar |
| 17 15 18 ar |
| 18 16 17 ar |
| 19 17 18 ar |
| 20 18 19 1 |
| 21 19 20 2 |
| 22 19 24 1 |
| 23 20 21 1 |
| 24 21 22 1 |
| 25 22 23 2 |
| 26 22 24 am |
| 27 6 25 1 |
| 28 7 26 1 |
| 29 10 27 1 |
| 30 14 28 1 |
| 31 14 29 1 |
| 32 14 30 1 |
| 33 15 31 1 |
| 34 16 32 1 |
| 35 17 33 1 |
| 36 24 34 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 HRJ 1 |
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