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- @<TRIPOS>MOLECULE
- CMP
- 68 74 0 0 0
- SMALL
- GASTEIGER
- @<TRIPOS>ATOM
- 1 P 40.5580 42.0620 52.0210 P.3 621 CMP621 0.4754
- 2 O1P 40.2840 41.0320 50.9630 O.2 621 CMP621 -0.2273
- 3 O2P 40.6600 41.6900 53.4130 O.3 621 CMP621 -0.3025
- 4 O5' 41.8520 42.8720 51.5310 O.3 621 CMP621 -0.2840
- 5 C5' 41.7640 43.6000 50.2980 C.3 621 CMP621 0.0879
- 6 C4' 40.6950 44.6410 50.5130 C.3 621 CMP621 0.1142
- 7 O4' 40.3340 45.3930 49.3610 O.3 621 CMP621 -0.3456
- 8 C3' 39.4000 43.9620 50.7210 C.3 621 CMP621 0.1283
- 9 O3' 39.5110 43.3140 52.0320 O.3 621 CMP621 -0.2779
- 10 C2' 38.3100 45.0890 50.7230 C.3 621 CMP621 0.1294
- 11 O2' 38.6560 45.8730 51.8520 O.3 621 CMP621 -0.3846
- 12 C1' 38.9420 45.8500 49.4620 C.3 621 CMP621 0.1667
- 13 N9 38.3420 45.4400 48.1760 N.ar 621 CMP621 -0.2855
- 14 C8 38.4490 44.2440 47.4610 C.ar 621 CMP621 0.1004
- 15 N7 37.6760 44.1950 46.4090 N.ar 621 CMP621 -0.2306
- 16 C5 37.0100 45.3890 46.4110 C.ar 621 CMP621 0.1473
- 17 C6 36.1030 45.9350 45.4950 C.ar 621 CMP621 0.1472
- 18 N6 35.5500 45.3190 44.4450 N.pl3 621 CMP621 -0.3413
- 19 N1 35.7080 47.1940 45.8190 N.ar 621 CMP621 -0.2188
- 20 C2 36.1730 47.8440 46.8630 C.ar 621 CMP621 0.1205
- 21 N3 37.0390 47.4410 47.7610 N.ar 621 CMP621 -0.2159
- 22 C4 37.4030 46.1750 47.4660 C.ar 621 CMP621 0.1674
- 23 P 18.9660 43.8240 44.9440 P.3 622 CMP622 0.4754
- 24 O1P 18.0280 44.2690 45.9820 O.3 622 CMP622 -0.3025
- 25 O2P 19.7390 44.8530 44.2570 O.2 622 CMP622 -0.2273
- 26 O5' 18.2130 43.1170 43.7500 O.3 622 CMP622 -0.2840
- 27 C5' 18.9870 42.4260 42.7340 C.3 622 CMP622 0.0879
- 28 C4' 19.7580 41.3780 43.5280 C.3 622 CMP622 0.1142
- 29 O4' 20.6810 40.6690 42.7530 O.3 622 CMP622 -0.3456
- 30 C3' 20.6730 41.9900 44.4870 C.3 622 CMP622 0.1283
- 31 O3' 19.9130 42.6480 45.5380 O.3 622 CMP622 -0.2779
- 32 C2' 21.5460 40.8660 45.0760 C.3 622 CMP622 0.1294
- 33 O2' 20.6450 39.9830 45.7210 O.3 622 CMP622 -0.3846
- 34 C1' 21.7270 40.1670 43.6360 C.3 622 CMP622 0.1667
- 35 N9 23.0290 40.5160 42.9840 N.ar 622 CMP622 -0.2855
- 36 C8 23.4070 41.7170 42.3470 C.ar 622 CMP622 0.1004
- 37 N7 24.6980 41.7780 42.0430 N.ar 622 CMP622 -0.2306
- 38 C5 25.1990 40.5640 42.4880 C.ar 622 CMP622 0.1473
- 39 C6 26.4890 40.0240 42.3720 C.ar 622 CMP622 0.1472
- 40 N6 27.5370 40.6690 41.8540 N.pl3 622 CMP622 -0.3413
- 41 N1 26.6680 38.7950 42.8960 N.ar 622 CMP622 -0.2188
- 42 C2 25.6510 38.1510 43.4310 C.ar 622 CMP622 0.1205
- 43 N3 24.3950 38.5520 43.5410 N.ar 622 CMP622 -0.2159
- 44 C4 24.2280 39.7840 43.0540 C.ar 622 CMP622 0.1674
- 45 H 41.2709 40.9420 53.5039 H 621 CMP621 0.2220
- 46 H 42.6999 44.0675 50.0734 H 621 CMP621 0.0592
- 47 H 41.5285 42.9567 49.4760 H 621 CMP621 0.0592
- 48 H 41.1029 45.2424 51.2984 H 621 CMP621 0.0647
- 49 H 39.1463 43.2357 49.9773 H 621 CMP621 0.0656
- 50 H 37.2677 44.8474 50.7164 H 621 CMP621 0.0666
- 51 H 39.6046 46.0739 51.8277 H 621 CMP621 0.2101
- 52 H 38.7966 46.8993 49.6125 H 621 CMP621 0.0866
- 53 H 39.0779 43.4739 47.7374 H 621 CMP621 0.1030
- 54 H 34.9205 45.8049 43.8646 H 621 CMP621 0.1438
- 55 H 35.7723 44.3795 44.2522 H 621 CMP621 0.1438
- 56 H 35.8070 48.8001 46.9931 H 621 CMP621 0.1048
- 57 H 17.4621 44.9720 45.6265 H 622 CMP622 0.2220
- 58 H 18.3458 41.9643 42.0125 H 622 CMP622 0.0592
- 59 H 19.6247 43.0809 42.1778 H 622 CMP622 0.0592
- 60 H 18.9769 40.7782 43.9464 H 622 CMP622 0.0647
- 61 H 21.2886 42.7260 44.0134 H 622 CMP622 0.0656
- 62 H 22.3772 41.1156 45.7019 H 622 CMP622 0.0666
- 63 H 19.9075 39.7807 45.1242 H 622 CMP622 0.2101
- 64 H 21.6854 39.1089 43.7899 H 622 CMP622 0.0866
- 65 H 22.7417 42.4774 42.1369 H 622 CMP622 0.1030
- 66 H 27.4206 41.5672 41.4680 H 622 CMP622 0.1438
- 67 H 28.4262 40.2464 41.8580 H 622 CMP622 0.1438
- 68 H 25.8605 37.2153 43.8126 H 622 CMP622 0.1048
- @<TRIPOS>BOND
- 1 1 2 2
- 2 1 4 1
- 3 1 9 1
- 4 1 3 1
- 5 3 45 1
- 6 4 5 1
- 7 5 6 1
- 8 5 46 1
- 9 5 47 1
- 10 6 7 1
- 11 6 8 1
- 12 6 48 1
- 13 7 12 1
- 14 8 10 1
- 15 8 9 1
- 16 8 49 1
- 17 10 12 1
- 18 10 11 1
- 19 10 50 1
- 20 11 51 1
- 21 12 13 1
- 22 12 52 1
- 23 13 14 ar
- 24 13 22 ar
- 25 14 15 ar
- 26 14 53 1
- 27 15 16 ar
- 28 16 17 ar
- 29 16 22 ar
- 30 17 18 1
- 31 17 19 ar
- 32 18 54 1
- 33 18 55 1
- 34 19 20 ar
- 35 20 21 ar
- 36 20 56 1
- 37 21 22 ar
- 38 23 26 1
- 39 23 25 2
- 40 23 31 1
- 41 23 24 1
- 42 24 57 1
- 43 26 27 1
- 44 27 28 1
- 45 27 58 1
- 46 27 59 1
- 47 28 29 1
- 48 28 30 1
- 49 28 60 1
- 50 29 34 1
- 51 30 32 1
- 52 30 31 1
- 53 30 61 1
- 54 32 34 1
- 55 32 33 1
- 56 32 62 1
- 57 33 63 1
- 58 34 35 1
- 59 34 64 1
- 60 35 36 ar
- 61 35 44 ar
- 62 36 37 ar
- 63 36 65 1
- 64 37 38 ar
- 65 38 39 ar
- 66 38 44 ar
- 67 39 40 1
- 68 39 41 ar
- 69 40 66 1
- 70 40 67 1
- 71 41 42 ar
- 72 42 43 ar
- 73 42 68 1
- 74 43 44 ar
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