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Jul 17th, 2020
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  1. @<TRIPOS>MOLECULE
  2. merged
  3. 62 66
  4. SMALL
  5. NO_CHARGES
  6.  
  7. @<TRIPOS>ATOM
  8. 1 C10 42.1340 11.6810 16.1190 ca 1 L6 0.096200
  9. 2 C11 43.0990 10.8230 16.6550 ca 1 L6 -0.111900
  10. 3 C12 42.7730 9.5140 17.0060 ca 1 L6 -0.178600
  11. 4 C13 41.4770 9.0400 16.8080 ca 1 L6 -0.336400
  12. 5 C14 40.4940 9.8800 16.2660 ca 1 L6 0.431400
  13. 6 C16 38.8800 8.0710 15.6820 c3 1 L6 0.509200
  14. 7 C17 37.3500 7.8630 15.5710 c3 1 L6 -0.341700
  15. 8 C18 36.9750 6.4540 15.0730 c3 1 L6 0.107400
  16. 9 C2 40.5610 17.6340 12.7590 c 1 L6 0.930000
  17. 10 C23 37.1040 3.4730 13.2180 c3 1 L6 -0.237500
  18. 11 C24 36.7140 2.5270 12.1000 ca 1 L6 0.132800
  19. 12 C25 35.3710 2.1870 11.9060 ca 1 L6 -0.172100
  20. 13 C26 35.0070 1.3510 10.8510 ca 1 L6 -0.138400
  21. 14 C27 35.9840 0.8540 9.9890 ca 1 L6 -0.139300
  22. 15 C28 37.3260 1.1810 10.1830 ca 1 L6 -0.138400
  23. 16 C29 37.6910 2.0150 11.2400 ca 1 L6 -0.172100
  24. 17 C30 39.1750 6.2320 13.9220 c3 1 L6 0.107400
  25. 18 C31 39.5890 7.6410 14.3720 c3 1 L6 -0.341700
  26. 19 C32 40.8300 11.1970 15.9490 ca 1 L6 -0.282400
  27. 20 C34 43.3220 15.4160 15.6300 cc 1 L6 -0.113500
  28. 21 C35 44.0370 16.6600 16.0000 c 1 L6 0.808700
  29. 22 C4 40.9140 16.6420 13.8690 c3 1 L6 0.002400
  30. 23 C6 42.5070 15.0960 14.5540 cd 1 L6 0.239200
  31. 24 C9 42.4740 13.0430 15.7310 cc 1 L6 -0.061900
  32. 25 H38 40.1100 15.9100 13.9590 h1 1 L6 0.038000
  33. 26 H39 40.9710 17.1830 14.8150 h1 1 L6 0.038000
  34. 27 H40 44.1110 11.1700 16.8080 ha 1 L6 0.121800
  35. 28 H41 43.5250 8.8660 17.4310 ha 1 L6 0.139400
  36. 29 H42 41.2430 8.0190 17.0740 ha 1 L6 0.171100
  37. 30 H43 38.4430 10.1500 16.1370 hn 1 L6 0.386800
  38. 31 H44 39.2590 7.4690 16.5080 h1 1 L6 -0.008400
  39. 32 H45 36.8770 8.0460 16.5360 hc 1 L6 0.122400
  40. 33 H46 36.9350 8.6030 14.8870 hc 1 L6 0.122400
  41. 34 H47 37.2040 5.6980 15.8230 h1 1 L6 0.046700
  42. 35 H48 35.9000 6.3860 14.9020 h1 1 L6 0.046700
  43. 36 H49 38.1410 3.3050 13.5070 h1 1 L6 0.083600
  44. 37 H50 36.4980 3.3760 14.1190 h1 1 L6 0.083600
  45. 38 H51 34.6150 2.5650 12.5780 ha 1 L6 0.148900
  46. 39 H52 33.9700 1.0890 10.7030 ha 1 L6 0.135200
  47. 40 H53 35.7010 0.2170 9.1650 ha 1 L6 0.130300
  48. 41 H54 38.0780 0.7900 9.5140 ha 1 L6 0.135200
  49. 42 H55 38.7320 2.2600 11.3890 ha 1 L6 0.148900
  50. 43 H56 39.5250 5.4650 14.6130 h1 1 L6 0.046700
  51. 44 H57 39.6130 5.9830 12.9550 h1 1 L6 0.046700
  52. 45 H58 39.3500 8.3540 13.5830 hc 1 L6 0.122400
  53. 46 H59 40.6710 7.6850 14.4990 hc 1 L6 0.122400
  54. 47 H60 40.0960 11.8770 15.5520 ha 1 L6 0.152100
  55. 48 N15 39.1730 9.4610 16.0230 nh 1 L6 -0.922500
  56. 49 N19 37.7100 6.1240 13.8430 n3 1 L6 -0.394800
  57. 50 O1 41.3720 17.7860 11.8180 o 1 L6 -0.863200
  58. 51 O21 37.8360 5.3260 11.4040 o 1 L6 -0.576700
  59. 52 O22 35.5550 5.5860 12.5170 o 1 L6 -0.576700
  60. 53 O3 39.4800 18.2500 12.8840 o 1 L6 -0.863200
  61. 54 O36 44.7230 16.6700 17.0450 o 1 L6 -0.752100
  62. 55 O37 43.9380 17.6670 15.2620 o 1 L6 -0.752100
  63. 56 O5 42.1430 15.9800 13.5990 os 1 L6 -0.328100
  64. 57 S20 36.9760 5.2050 12.5890 s6 1 L6 1.121200
  65. 58 S33 43.4980 14.0500 16.7180 ss 1 L6 -0.147100
  66. 59 C7 42.1050 13.7640 14.6030 cd 1 L6 -0.007600
  67. 60 CL8 41.1940 13.1080 13.3220 cl 1 L6 -0.116800
  68. 61 BR1 41.0600 12.9700 13.2190 br 1 L14 -0.061000
  69. 62 C59 42.1050 13.7640 14.6030 cd 1 L14 -0.138200
  70.  
  71. @<TRIPOS>BOND
  72. 1 1 2 ar
  73. 2 1 19 ar
  74. 3 1 24 1
  75. 4 2 3 ar
  76. 5 2 27 1
  77. 6 3 4 ar
  78. 7 3 28 1
  79. 8 4 5 ar
  80. 9 4 29 1
  81. 10 5 19 ar
  82. 11 5 48 1
  83. 12 6 7 1
  84. 13 6 18 1
  85. 14 6 31 1
  86. 15 6 48 1
  87. 16 7 8 1
  88. 17 7 32 1
  89. 18 7 33 1
  90. 19 8 34 1
  91. 20 8 35 1
  92. 21 8 49 1
  93. 22 9 22 1
  94. 23 9 50 1
  95. 24 9 53 1
  96. 25 10 11 1
  97. 26 10 36 1
  98. 27 10 37 1
  99. 28 10 57 1
  100. 29 11 12 ar
  101. 30 11 16 ar
  102. 31 12 13 ar
  103. 32 12 38 1
  104. 33 13 14 ar
  105. 34 13 39 1
  106. 35 14 15 ar
  107. 36 14 40 1
  108. 37 15 16 ar
  109. 38 15 41 1
  110. 39 16 42 1
  111. 40 17 18 1
  112. 41 17 43 1
  113. 42 17 44 1
  114. 43 17 49 1
  115. 44 18 45 1
  116. 45 18 46 1
  117. 46 19 47 1
  118. 47 20 21 1
  119. 48 20 23 2
  120. 49 20 58 1
  121. 50 21 54 1
  122. 51 21 55 1
  123. 52 22 25 1
  124. 53 22 26 1
  125. 54 22 56 1
  126. 55 23 56 1
  127. 56 23 59 1
  128. 57 23 62 1
  129. 58 24 58 1
  130. 59 24 59 2
  131. 60 24 62 2
  132. 61 30 48 1
  133. 62 49 57 1
  134. 63 51 57 2
  135. 64 52 57 2
  136. 65 59 60 1
  137. 66 61 62 1
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