REMARK Name = BDB037553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.001 2.823 -1.563 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.951 1.942 -1.034 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.989 0.583 -1.273 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.262 0.141 -0.794 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.879 1.137 -0.138 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.078 -0.120 -2.043 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.342 0.767 -2.171 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.059 2.193 -0.257 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.016 2.263 -2.368 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.734 2.963 -3.088 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.337 -1.474 -1.387 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.458 -1.652 0.007 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.743 -2.909 0.546 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.921 -3.994 -0.301 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.217 -5.194 0.216 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.811 -3.850 -1.676 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.523 -2.595 -2.218 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 7 18 ATOM 18 N LIG 1 2.269 0.714 -1.031 0.00 0.00 -0.299 N ATOM 19 H LIG 1 1.994 1.176 -0.175 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 3.349 -0.143 -1.032 0.00 0.00 +0.245 C ATOM 21 O LIG 1 3.653 -0.855 -1.980 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.123 -0.214 0.232 0.00 0.00 +0.037 A ATOM 23 C LIG 1 4.661 -1.450 0.613 0.00 0.00 +0.025 A ATOM 24 C LIG 1 5.395 -1.571 1.803 0.00 0.00 +0.056 A ATOM 25 C LIG 1 5.575 -0.433 2.606 0.00 0.00 +0.012 A ATOM 26 C LIG 1 5.053 0.803 2.219 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.330 0.916 1.031 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 5.946 -2.909 2.231 0.00 0.00 +0.417 C ATOM 29 F LIG 1 5.057 -3.613 2.984 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.279 -3.715 1.186 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.073 -2.801 2.989 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 20 22 ENDBRANCH 7 18 BRANCH 4 32 ATOM 32 C LIG 1 -2.887 -1.177 -1.046 0.00 0.00 +0.268 C ATOM 33 N LIG 1 -3.679 -1.771 -0.043 0.00 0.00 -0.280 N ATOM 34 O LIG 1 -2.701 -1.738 -2.127 0.00 0.00 -0.268 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.768 -1.264 1.311 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -4.880 -0.323 1.701 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.824 -1.690 2.304 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -4.116 -3.146 -0.292 0.00 0.00 +0.227 C BRANCH 38 39 ATOM 39 C LIG 1 -3.245 -4.139 0.362 0.00 0.00 +0.082 C ATOM 40 N LIG 1 -2.582 -4.921 0.907 0.00 0.00 -0.195 NA ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 4 32 BRANCH 8 41 ATOM 41 C LIG 1 -2.380 3.447 0.463 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -1.569 3.936 1.644 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -2.961 3.434 1.863 0.00 0.00 +0.029 C ENDBRANCH 8 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.092 4.711 -2.744 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.152 4.277 -1.628 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 10