REMARK Name = BDB020380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 0.121 -0.516 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.665 0.213 0.284 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.450 1.045 -0.207 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.738 0.889 0.628 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.014 -0.528 0.899 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -0.905 -1.315 1.455 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.414 -0.517 1.531 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.815 0.687 -1.616 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.206 -1.093 0.550 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.324 -2.411 0.865 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -4.720 -2.680 0.731 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -5.173 -1.602 -0.264 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -5.063 -1.994 -1.745 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -6.579 -1.085 0.038 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -4.204 -0.507 -0.032 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -4.995 -4.123 0.369 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -4.041 -4.920 -0.281 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.325 -6.248 -0.608 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.564 -6.798 -0.289 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.525 -6.017 0.351 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.243 -4.689 0.678 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -0.087 2.540 -0.159 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.571 3.266 -1.228 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.885 2.772 -2.053 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.510 3.054 0.783 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.350 4.689 -1.339 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -1.441 5.469 -0.652 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -2.774 5.364 -1.070 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.786 6.090 -0.428 0.00 0.00 +0.046 A ATOM 30 CL LIG 1 -5.396 5.907 -1.037 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -3.495 6.931 0.660 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -2.149 7.051 1.050 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.139 6.323 0.413 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 C LIG 1 -4.580 7.735 1.342 0.00 0.00 +0.114 C BRANCH 34 35 ATOM 35 N LIG 1 -4.236 8.166 2.698 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -4.105 7.336 3.276 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -5.032 8.662 3.094 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 38 ATOM 38 C LIG 1 3.023 -0.707 -0.008 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 N LIG 1 3.501 -0.106 1.260 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 4.238 1.142 1.090 0.00 0.00 +0.105 C ATOM 41 C LIG 1 4.201 -1.028 2.143 0.00 0.00 +0.105 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 4.038 -0.843 -1.175 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 5.203 -1.802 -0.926 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 6.000 -2.045 -2.214 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 7.136 -3.066 -2.041 0.00 0.00 +0.084 C BRANCH 45 47 ATOM 46 C LIG 1 9.026 -3.857 -0.775 0.00 0.00 +0.104 C ATOM 47 N LIG 1 8.105 -2.735 -0.983 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 8.868 -1.523 -1.296 0.00 0.00 +0.104 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 14