REMARK Name = BDB012004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.907 2.041 -0.018 0.00 0.00 -0.264 N ATOM 2 C LIG 1 0.616 1.319 1.185 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.628 0.675 1.402 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -0.836 -0.031 2.600 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.162 -0.114 3.569 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.380 0.517 3.361 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -1.668 0.701 0.419 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.549 -0.374 0.191 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -3.712 -0.212 -0.183 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.197 2.013 0.036 0.00 0.00 +0.145 C ATOM 11 C LIG 1 -1.281 3.216 0.202 0.00 0.00 +0.177 C ATOM 12 C LIG 1 1.602 1.230 2.182 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.000 2.936 -0.591 0.00 0.00 +0.242 C ATOM 14 O LIG 1 0.212 3.496 -1.673 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 -2.070 -1.779 0.326 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.974 -2.751 0.777 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -2.582 -4.090 0.889 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -1.281 -4.470 0.539 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -0.385 -3.498 0.072 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -0.779 -2.161 -0.045 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -0.812 -5.886 0.630 0.00 0.00 +0.160 C ATOM 22 O LIG 1 0.343 -6.171 0.316 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 -1.775 -6.945 1.105 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 8 15 BRANCH 11 24 ATOM 24 N LIG 1 -1.905 4.432 -0.317 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -2.140 4.452 -1.311 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.471 5.669 0.121 0.00 0.00 +0.230 C ATOM 27 O LIG 1 -0.806 5.837 1.139 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.933 6.826 -0.784 0.00 0.00 +0.135 C ATOM 29 C LIG 1 -3.320 7.292 -0.369 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 N LIG 1 -1.963 6.363 -2.193 0.00 0.00 -0.320 NA ATOM 31 H LIG 1 -1.010 6.103 -2.466 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -2.212 7.153 -2.790 0.00 0.00 +0.119 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 1 33 ATOM 33 C LIG 1 2.201 1.860 -0.690 0.00 0.00 +0.149 C BRANCH 33 38 ATOM 34 C LIG 1 3.667 -3.254 -0.706 0.00 0.00 +0.124 A ATOM 35 C LIG 1 3.048 -2.989 -1.921 0.00 0.00 +0.092 A ATOM 36 C LIG 1 2.576 -1.697 -2.183 0.00 0.00 +0.143 A ATOM 37 C LIG 1 2.696 -0.644 -1.269 0.00 0.00 +0.023 A ATOM 38 C LIG 1 2.146 0.674 -1.631 0.00 0.00 -0.012 A ATOM 39 C LIG 1 1.625 0.812 -2.864 0.00 0.00 +0.098 A ATOM 40 C LIG 1 1.513 -0.276 -3.842 0.00 0.00 +0.338 A ATOM 41 O LIG 1 1.024 -0.083 -4.949 0.00 0.00 -0.245 OA ATOM 42 C LIG 1 3.347 -0.928 -0.066 0.00 0.00 +0.015 A ATOM 43 O LIG 1 1.971 -1.516 -3.442 0.00 0.00 -0.422 OA ATOM 44 C LIG 1 3.828 -2.216 0.210 0.00 0.00 +0.046 A BRANCH 34 46 ATOM 45 C LIG 1 3.722 -5.601 -1.034 0.00 0.00 +0.277 C ATOM 46 O LIG 1 4.166 -4.461 -0.305 0.00 0.00 -0.495 OA ENDBRANCH 34 46 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8