REMARK Name = BDB053021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.869 3.023 0.698 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -1.150 2.310 -0.560 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.409 0.955 -0.668 0.00 0.00 +0.176 C ATOM 4 N LIG 1 1.038 1.111 -0.407 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.872 0.140 -0.946 0.00 0.00 +0.237 C ATOM 6 O LIG 1 1.452 -0.695 -1.759 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 1.370 1.905 0.786 0.00 0.00 +0.124 C ATOM 8 C LIG 1 0.580 3.229 0.854 0.00 0.00 +0.103 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -1.040 -0.119 0.260 0.00 0.00 +0.236 C ATOM 10 N LIG 1 -2.348 -0.437 -0.041 0.00 0.00 -0.303 N ATOM 11 H LIG 1 -2.798 -0.045 -0.854 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.426 -0.666 1.175 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.099 -1.424 0.717 0.00 0.00 +0.134 C BRANCH 13 14 ATOM 14 C LIG 1 -4.034 -2.145 -0.251 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -5.288 -1.620 -0.607 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.104 -2.284 -1.524 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.674 -3.474 -2.108 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.427 -4.000 -1.778 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.610 -3.338 -0.860 0.00 0.00 +0.006 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -3.813 -0.842 1.939 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -3.914 0.538 2.183 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.583 1.019 3.311 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.164 0.132 4.213 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.072 -1.240 3.991 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.402 -1.722 2.866 0.00 0.00 +0.006 A ENDBRANCH 13 20 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 1 27 ATOM 26 C LIG 1 -1.427 5.362 -0.153 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -1.652 4.251 0.868 0.00 0.00 +0.081 C ENDBRANCH 1 27 BRANCH 5 28 ATOM 28 C LIG 1 3.377 0.155 -0.579 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 N LIG 1 3.913 -1.163 -0.922 0.00 0.00 -0.302 N ATOM 30 H LIG 1 3.350 -1.703 -1.574 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.786 -1.843 -0.096 0.00 0.00 +0.230 C ATOM 32 O LIG 1 5.287 -1.343 0.906 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 5.093 -3.272 -0.594 0.00 0.00 +0.135 C ATOM 34 C LIG 1 5.966 -4.037 0.392 0.00 0.00 +0.033 C BRANCH 33 35 ATOM 35 N LIG 1 5.772 -3.197 -1.906 0.00 0.00 -0.320 NA ATOM 36 H LIG 1 5.250 -2.564 -2.511 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 6.680 -2.750 -1.770 0.00 0.00 +0.119 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 4.116 1.299 -1.315 0.00 0.00 +0.012 C ATOM 39 C LIG 1 4.198 1.086 -2.831 0.00 0.00 +0.009 C ATOM 40 C LIG 1 5.521 1.515 -0.746 0.00 0.00 +0.009 C ENDBRANCH 28 38 ENDBRANCH 5 28 TORSDOF 10