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- @<TRIPOS>MOLECULE
- CMP
- 34 37 0 0 0
- SMALL
- GASTEIGER
- @<TRIPOS>ATOM
- 1 P 40.5580 42.0620 52.0210 P.3 1 CMP 0.4754
- 2 O 40.2840 41.0320 50.9630 O.2 1 CMP -0.2273
- 3 O 40.6600 41.6900 53.4130 O.3 1 CMP -0.3025
- 4 O 41.8520 42.8720 51.5310 O.3 1 CMP -0.2840
- 5 C 41.7640 43.6000 50.2980 C.3 1 CMP 0.0879
- 6 C 40.6950 44.6410 50.5130 C.3 1 CMP 0.1142
- 7 O 40.3340 45.3930 49.3610 O.3 1 CMP -0.3456
- 8 C 39.4000 43.9620 50.7210 C.3 1 CMP 0.1283
- 9 O 39.5110 43.3140 52.0320 O.3 1 CMP -0.2779
- 10 C 38.3100 45.0890 50.7230 C.3 1 CMP 0.1294
- 11 O 38.6560 45.8730 51.8520 O.3 1 CMP -0.3846
- 12 C 38.9420 45.8500 49.4620 C.3 1 CMP 0.1667
- 13 N 38.3420 45.4400 48.1760 N.ar 1 CMP -0.2855
- 14 C 38.4490 44.2440 47.4610 C.ar 1 CMP 0.1004
- 15 N 37.6760 44.1950 46.4090 N.ar 1 CMP -0.2306
- 16 C 37.0100 45.3890 46.4110 C.ar 1 CMP 0.1473
- 17 C 36.1030 45.9350 45.4950 C.ar 1 CMP 0.1472
- 18 N 35.5500 45.3190 44.4450 N.pl3 1 CMP -0.3413
- 19 N 35.7080 47.1940 45.8190 N.ar 1 CMP -0.2188
- 20 C 36.1730 47.8440 46.8630 C.ar 1 CMP 0.1205
- 21 N 37.0390 47.4410 47.7610 N.ar 1 CMP -0.2159
- 22 C 37.4030 46.1750 47.4660 C.ar 1 CMP 0.1674
- 23 H 41.2583 40.9575 53.5020 H 1 CMP 0.2220
- 24 H 41.4911 42.9452 49.4970 H 1 CMP 0.0592
- 25 H 42.7008 44.0451 50.0350 H 1 CMP 0.0592
- 26 H 41.1029 45.2424 51.2984 H 1 CMP 0.0647
- 27 H 39.1463 43.2357 49.9773 H 1 CMP 0.0656
- 28 H 37.2677 44.8474 50.7164 H 1 CMP 0.0666
- 29 H 39.5851 46.0698 51.8282 H 1 CMP 0.2101
- 30 H 38.7966 46.8993 49.6125 H 1 CMP 0.0866
- 31 H 39.1011 43.4455 47.7476 H 1 CMP 0.1030
- 32 H 34.9229 45.9726 43.9546 H 1 CMP 0.1438
- 33 H 36.2907 45.0058 43.8014 H 1 CMP 0.1438
- 34 H 35.7936 48.8353 46.9979 H 1 CMP 0.1048
- @<TRIPOS>BOND
- 1 1 2 2
- 2 1 4 1
- 3 1 9 1
- 4 1 3 1
- 5 3 23 1
- 6 4 5 1
- 7 5 6 1
- 8 5 24 1
- 9 5 25 1
- 10 6 7 1
- 11 6 8 1
- 12 6 26 1
- 13 7 12 1
- 14 8 10 1
- 15 8 9 1
- 16 8 27 1
- 17 10 12 1
- 18 10 11 1
- 19 10 28 1
- 20 11 29 1
- 21 12 13 1
- 22 12 30 1
- 23 13 14 ar
- 24 13 22 ar
- 25 14 15 ar
- 26 14 31 1
- 27 15 16 ar
- 28 16 17 ar
- 29 16 22 ar
- 30 17 18 1
- 31 17 19 ar
- 32 18 32 1
- 33 18 33 1
- 34 19 20 ar
- 35 20 21 ar
- 36 20 34 1
- 37 21 22 ar
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