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Oct 5th, 2023
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  1. @<TRIPOS>MOLECULE
  2. CMP
  3. 34 37 0 0 0
  4. SMALL
  5. GASTEIGER
  6.  
  7. @<TRIPOS>ATOM
  8. 1 P 40.5580 42.0620 52.0210 P.3 1 CMP 0.4754
  9. 2 O 40.2840 41.0320 50.9630 O.2 1 CMP -0.2273
  10. 3 O 40.6600 41.6900 53.4130 O.3 1 CMP -0.3025
  11. 4 O 41.8520 42.8720 51.5310 O.3 1 CMP -0.2840
  12. 5 C 41.7640 43.6000 50.2980 C.3 1 CMP 0.0879
  13. 6 C 40.6950 44.6410 50.5130 C.3 1 CMP 0.1142
  14. 7 O 40.3340 45.3930 49.3610 O.3 1 CMP -0.3456
  15. 8 C 39.4000 43.9620 50.7210 C.3 1 CMP 0.1283
  16. 9 O 39.5110 43.3140 52.0320 O.3 1 CMP -0.2779
  17. 10 C 38.3100 45.0890 50.7230 C.3 1 CMP 0.1294
  18. 11 O 38.6560 45.8730 51.8520 O.3 1 CMP -0.3846
  19. 12 C 38.9420 45.8500 49.4620 C.3 1 CMP 0.1667
  20. 13 N 38.3420 45.4400 48.1760 N.ar 1 CMP -0.2855
  21. 14 C 38.4490 44.2440 47.4610 C.ar 1 CMP 0.1004
  22. 15 N 37.6760 44.1950 46.4090 N.ar 1 CMP -0.2306
  23. 16 C 37.0100 45.3890 46.4110 C.ar 1 CMP 0.1473
  24. 17 C 36.1030 45.9350 45.4950 C.ar 1 CMP 0.1472
  25. 18 N 35.5500 45.3190 44.4450 N.pl3 1 CMP -0.3413
  26. 19 N 35.7080 47.1940 45.8190 N.ar 1 CMP -0.2188
  27. 20 C 36.1730 47.8440 46.8630 C.ar 1 CMP 0.1205
  28. 21 N 37.0390 47.4410 47.7610 N.ar 1 CMP -0.2159
  29. 22 C 37.4030 46.1750 47.4660 C.ar 1 CMP 0.1674
  30. 23 H 41.2583 40.9575 53.5020 H 1 CMP 0.2220
  31. 24 H 41.4911 42.9452 49.4970 H 1 CMP 0.0592
  32. 25 H 42.7008 44.0451 50.0350 H 1 CMP 0.0592
  33. 26 H 41.1029 45.2424 51.2984 H 1 CMP 0.0647
  34. 27 H 39.1463 43.2357 49.9773 H 1 CMP 0.0656
  35. 28 H 37.2677 44.8474 50.7164 H 1 CMP 0.0666
  36. 29 H 39.5851 46.0698 51.8282 H 1 CMP 0.2101
  37. 30 H 38.7966 46.8993 49.6125 H 1 CMP 0.0866
  38. 31 H 39.1011 43.4455 47.7476 H 1 CMP 0.1030
  39. 32 H 34.9229 45.9726 43.9546 H 1 CMP 0.1438
  40. 33 H 36.2907 45.0058 43.8014 H 1 CMP 0.1438
  41. 34 H 35.7936 48.8353 46.9979 H 1 CMP 0.1048
  42. @<TRIPOS>BOND
  43. 1 1 2 2
  44. 2 1 4 1
  45. 3 1 9 1
  46. 4 1 3 1
  47. 5 3 23 1
  48. 6 4 5 1
  49. 7 5 6 1
  50. 8 5 24 1
  51. 9 5 25 1
  52. 10 6 7 1
  53. 11 6 8 1
  54. 12 6 26 1
  55. 13 7 12 1
  56. 14 8 10 1
  57. 15 8 9 1
  58. 16 8 27 1
  59. 17 10 12 1
  60. 18 10 11 1
  61. 19 10 28 1
  62. 20 11 29 1
  63. 21 12 13 1
  64. 22 12 30 1
  65. 23 13 14 ar
  66. 24 13 22 ar
  67. 25 14 15 ar
  68. 26 14 31 1
  69. 27 15 16 ar
  70. 28 16 17 ar
  71. 29 16 22 ar
  72. 30 17 18 1
  73. 31 17 19 ar
  74. 32 18 32 1
  75. 33 18 33 1
  76. 34 19 20 ar
  77. 35 20 21 ar
  78. 36 20 34 1
  79. 37 21 22 ar
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