REMARK Name = BDB011890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.858 -0.850 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.431 1.988 -0.228 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.895 2.245 -0.167 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.956 3.748 -0.042 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.672 4.276 0.127 0.00 0.00 -0.025 A ATOM 6 C LIG 1 0.468 5.638 0.270 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.580 6.481 0.230 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.869 5.956 0.052 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.065 4.581 -0.087 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.340 3.180 0.128 0.00 0.00 +0.144 C ATOM 11 O LIG 1 0.749 0.011 -1.261 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.608 1.506 1.006 0.00 0.00 +0.242 C ATOM 13 N LIG 1 2.308 0.152 1.074 0.00 0.00 -0.283 N ATOM 14 H LIG 1 1.758 -0.219 0.299 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 3.439 2.070 1.718 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 2.737 -0.795 2.035 0.00 0.00 +0.042 A ATOM 17 C LIG 1 2.361 -2.162 1.857 0.00 0.00 +0.010 A ATOM 18 C LIG 1 2.772 -3.099 2.813 0.00 0.00 +0.021 A ATOM 19 S LIG 1 2.221 -4.690 2.437 0.00 0.00 -0.097 S ATOM 20 C LIG 1 1.435 -4.164 1.025 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.541 -2.733 3.932 0.00 0.00 +0.016 A ATOM 22 C LIG 1 3.893 -1.397 4.092 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.591 -2.813 0.826 0.00 0.00 +0.018 A ATOM 24 C LIG 1 3.495 -0.443 3.162 0.00 0.00 +0.024 A ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 25 ATOM 25 C LIG 1 -1.591 0.674 -1.022 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 -1.698 -1.716 -1.823 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.880 -0.363 -2.022 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.826 -0.059 -2.986 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.333 -2.196 -0.754 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -1.930 -2.585 -3.090 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.277 -2.303 -3.755 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -2.812 -4.653 -2.067 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -1.712 -4.021 -2.788 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -0.884 -4.069 -2.187 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.423 0.620 0.288 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -3.895 0.285 0.029 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.867 -0.262 1.408 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7