REMARK Name = BDB020390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.138 0.506 -0.689 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.213 0.572 -0.352 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.233 0.315 -1.401 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.353 -0.627 -0.912 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.873 -0.293 0.428 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.241 0.820 1.134 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.713 0.731 1.022 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.487 0.306 -1.854 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.030 -0.843 0.904 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.554 -1.828 0.127 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.541 -2.450 0.949 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -5.881 -1.347 1.963 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -7.025 -0.409 1.550 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -6.143 -1.908 3.361 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -4.645 -0.532 2.001 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -6.682 -3.021 0.135 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -7.475 -4.047 0.673 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -8.543 -4.579 -0.052 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.834 -4.092 -1.325 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.056 -3.074 -1.873 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.988 -2.542 -1.148 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -1.834 1.620 -1.970 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -1.032 2.730 -1.810 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.226 2.619 -1.207 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -2.896 1.655 -2.588 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.507 4.065 -2.070 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -2.058 4.665 -0.802 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -1.210 5.303 0.115 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -1.721 5.800 1.314 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -0.666 6.569 2.436 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -3.075 5.666 1.616 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -3.925 5.026 0.714 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.418 4.525 -0.486 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 34 ATOM 34 C LIG 1 2.184 0.705 0.446 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 2.201 2.128 0.884 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 2.477 2.132 1.868 0.00 0.00 +0.123 HD BRANCH 35 38 ATOM 37 C LIG 1 2.700 3.342 -1.266 0.00 0.00 +0.023 C ATOM 38 C LIG 1 3.104 3.052 0.176 0.00 0.00 +0.048 C ATOM 39 C LIG 1 3.116 4.371 0.962 0.00 0.00 +0.023 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 40 ATOM 40 C LIG 1 3.569 0.130 0.084 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.556 -1.403 -0.006 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.874 -1.993 -0.525 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 6.054 -1.780 0.436 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 7.338 -2.377 0.045 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 7.303 -3.843 -0.001 0.00 0.00 +0.084 C ATOM 46 C LIG 1 8.707 -4.412 -0.213 0.00 0.00 +0.015 C ATOM 47 C LIG 1 9.355 -3.837 -1.469 0.00 0.00 +0.002 C ATOM 48 C LIG 1 9.302 -2.313 -1.447 0.00 0.00 +0.015 C ATOM 49 C LIG 1 7.879 -1.810 -1.196 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 13