REMARK Name = BDB050971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.879 1.942 0.895 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.534 1.504 0.466 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.301 0.961 1.484 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.783 0.576 2.272 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.956 1.646 -0.679 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.530 0.211 1.162 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.120 -1.247 0.835 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.245 -2.176 0.327 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.721 -3.618 0.160 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.786 -3.783 -1.040 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.423 -3.271 -2.330 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.944 -1.843 -2.190 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.884 -1.704 -0.992 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.556 0.311 2.323 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.972 -0.249 3.515 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.628 0.514 4.024 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.029 1.750 2.657 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.929 2.474 3.237 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.245 2.532 2.541 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.593 2.567 1.487 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.791 1.936 0.753 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.184 2.808 -0.443 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.997 1.744 1.674 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.834 1.406 -0.068 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.950 1.912 -0.941 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.183 0.075 -0.027 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.744 -0.685 0.838 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.127 -0.402 -1.152 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.710 -1.666 -0.707 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.070 -2.378 -0.378 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.899 -1.691 -0.046 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.702 -0.774 -0.020 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.023 -2.884 0.578 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.187 -3.179 1.391 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.468 -3.190 0.548 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.294 -2.221 2.584 0.00 0.00 +0.055 C ATOM 37 C LIG 1 5.940 -4.599 1.924 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 2.367 -0.602 -2.472 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.148 0.680 -3.242 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.233 1.363 -3.809 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.036 2.565 -4.490 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.754 3.094 -4.615 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.667 2.418 -4.063 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.862 1.213 -3.386 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.913 3.475 0.959 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 3.007 4.848 0.737 0.00 0.00 +0.004 C ATOM 47 C LIG 1 2.236 4.010 1.442 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 19