REMARK Name = BDB050095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.743 -1.748 0.741 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -1.585 -3.182 0.267 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -2.728 -4.130 0.709 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -3.161 -3.811 2.087 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -2.345 -3.789 2.700 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.759 -2.449 2.068 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.048 -2.461 1.206 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -4.809 -2.952 -0.163 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -5.681 -2.718 -1.218 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -5.572 -3.283 -2.308 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -6.779 -1.709 -0.998 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -3.929 -4.122 -0.274 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.784 -1.415 1.535 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.338 0.958 -0.526 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.537 0.308 -1.466 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.465 -0.577 -1.058 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -0.698 -0.803 0.302 0.00 0.00 -0.021 A ATOM 18 C LIG 1 0.094 -0.131 1.241 0.00 0.00 +0.012 A ATOM 19 C LIG 1 1.104 0.747 0.830 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.287 1.793 -1.048 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.502 1.948 -0.310 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.398 0.714 -0.402 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 4.822 0.428 -1.843 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.515 -0.814 -1.985 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.802 -0.871 -1.365 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 8.646 0.889 -1.284 0.00 0.00 +0.125 A ATOM 27 C LIG 1 7.824 0.024 -2.030 0.00 0.00 +0.020 A ATOM 28 C LIG 1 7.984 -0.044 -3.426 0.00 0.00 +0.009 A ATOM 29 C LIG 1 8.930 0.745 -4.076 0.00 0.00 +0.001 A ATOM 30 C LIG 1 9.732 1.607 -3.336 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.591 1.680 -1.947 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 9.350 1.652 0.865 0.00 0.00 +0.277 C ATOM 33 O LIG 1 8.442 0.896 0.071 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.020 -0.041 2.057 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.426 0.945 1.176 0.00 0.00 -0.296 N ATOM 36 C LIG 1 -3.686 0.761 -0.247 0.00 0.00 +0.132 C ATOM 37 O LIG 1 -2.885 0.140 3.267 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.626 2.294 1.698 0.00 0.00 +0.142 C BRANCH 38 39 ATOM 39 C LIG 1 -5.085 2.599 1.954 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -5.818 3.391 1.058 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.169 3.655 1.288 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.800 3.132 2.415 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.083 2.340 3.312 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.733 2.074 3.083 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 12