REMARK Name = BDB020391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.620 -1.571 -0.731 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.176 -0.455 -1.576 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.768 0.045 -1.198 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.191 -1.086 -1.111 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.510 -1.082 -1.545 0.00 0.00 +0.233 C ATOM 6 O LIG 1 2.216 -2.092 -1.436 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.267 -2.231 -0.306 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.682 -2.700 -0.674 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.244 -1.362 -1.222 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -6.114 -1.492 -0.209 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.728 -2.942 0.061 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.304 -2.906 0.090 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.958 -1.728 -0.487 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.892 -0.871 -0.753 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.291 -3.487 1.353 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -5.683 -3.210 2.589 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.229 -3.700 3.777 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.390 -4.470 3.745 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.010 -4.747 2.526 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.466 -4.255 1.339 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -0.811 0.889 0.101 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.349 2.143 0.088 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -1.359 2.570 1.009 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.340 0.496 1.170 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.031 2.853 -0.973 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -1.809 4.337 -0.843 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -2.838 5.177 -0.395 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -2.610 6.547 -0.248 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -3.879 7.566 0.312 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -1.365 7.096 -0.549 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -0.337 6.269 -0.996 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.555 4.896 -1.136 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 33 ATOM 33 C LIG 1 2.084 0.175 -2.266 0.00 0.00 +0.138 C BRANCH 33 34 ATOM 34 N LIG 1 3.355 -0.175 -2.940 0.00 0.00 -0.320 NA ATOM 35 H LIG 1 3.363 0.190 -3.893 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 3.401 -1.200 -3.014 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 2.313 1.393 -1.361 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 2.973 1.141 0.001 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 4.421 0.650 -0.067 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 C LIG 1 5.038 0.583 1.341 0.00 0.00 +0.084 C BRANCH 40 41 ATOM 41 N LIG 1 6.439 0.153 1.414 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 7.389 1.182 0.977 0.00 0.00 +0.084 C ATOM 43 C LIG 1 8.766 0.622 0.592 0.00 0.00 +0.015 C ATOM 44 C LIG 1 9.118 -0.600 1.430 0.00 0.00 +0.002 C ATOM 45 C LIG 1 8.051 -1.689 1.286 0.00 0.00 +0.015 C ATOM 46 C LIG 1 6.696 -1.153 0.813 0.00 0.00 +0.084 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 5 33 TORSDOF 12