REMARK Name = BDB051564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.855 -0.820 -0.534 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.788 -0.165 0.229 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.499 -0.304 -1.753 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.547 0.702 -1.694 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.274 1.009 -0.515 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.679 1.522 -0.893 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.534 2.801 -1.762 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.279 2.814 -2.638 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.233 1.413 -2.929 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.981 -0.701 -2.809 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.870 -1.865 -0.368 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -2.467 -3.179 -1.095 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.788 -5.557 -1.297 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.280 -4.333 -0.675 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.243 -4.185 -0.977 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.285 -1.383 -0.763 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.752 -0.086 -0.061 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.138 0.350 -0.588 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.274 -0.113 0.316 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.149 0.469 1.725 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -5.704 0.734 2.147 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.736 -0.232 1.474 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.595 1.734 0.364 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 4.008 2.268 0.066 0.00 0.00 -0.014 A ATOM 25 C LIG 1 4.692 3.033 1.035 0.00 0.00 +0.026 A ATOM 26 C LIG 1 5.989 3.497 0.805 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.788 4.428 2.012 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.642 3.202 -0.385 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.997 2.429 -1.346 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.698 1.962 -1.119 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 1.910 2.694 1.196 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 2.159 3.584 0.890 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 2.735 0.464 1.253 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 3.225 -0.798 0.530 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 3.506 -1.949 1.500 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 4.632 -1.676 2.369 0.00 0.00 -0.316 N ATOM 37 H LIG 1 4.454 -1.243 3.266 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.931 -1.785 1.925 0.00 0.00 +0.210 C ATOM 39 O LIG 1 6.239 -2.165 0.801 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 6.962 -1.367 2.939 0.00 0.00 +0.109 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 12