REMARK Name = BDB017455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.658 0.442 0.056 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.248 -0.897 0.195 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.878 -1.187 0.183 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.106 -0.215 0.066 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.346 -0.931 0.112 0.00 0.00 +0.102 A ATOM 6 N LIG 1 1.132 -2.254 0.216 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 -0.297 1.126 -0.072 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -0.203 -2.372 0.261 0.00 0.00 -0.276 N ATOM 9 H LIG 1 -0.599 -3.301 0.340 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -1.668 1.430 -0.068 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -8.596 -0.439 0.555 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -7.374 0.233 0.433 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -6.477 -0.181 -0.544 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.109 0.297 -0.945 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.126 0.804 0.090 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -4.740 -0.589 -2.115 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -5.782 -1.486 -2.286 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -5.787 -2.175 -3.022 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -3.729 -0.506 -2.792 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.717 1.746 -0.939 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.817 -1.255 -1.380 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -8.010 -1.936 -1.288 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -8.904 -1.515 -0.302 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -9.335 0.930 2.358 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -9.578 -0.150 1.466 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 C LIG 1 2.704 -0.404 0.053 0.00 0.00 +0.021 A ATOM 27 C LIG 1 3.702 -1.077 -0.638 0.00 0.00 +0.123 A ATOM 28 N LIG 1 4.987 -0.650 -0.750 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 5.339 0.497 -0.133 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.393 1.230 0.589 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.075 0.778 0.687 0.00 0.00 +0.015 A BRANCH 29 32 ATOM 32 N LIG 1 6.665 0.971 -0.221 0.00 0.00 -0.315 N ATOM 33 C LIG 1 7.289 1.113 1.111 0.00 0.00 +0.109 C ATOM 34 C LIG 1 8.810 1.176 0.997 0.00 0.00 +0.050 C ATOM 35 C LIG 1 9.363 -0.100 0.359 0.00 0.00 +0.118 C ATOM 36 C LIG 1 8.382 -0.753 -0.617 0.00 0.00 +0.050 C ATOM 37 C LIG 1 7.484 0.303 -1.248 0.00 0.00 +0.109 C BRANCH 35 38 ATOM 38 O LIG 1 9.704 -1.026 1.391 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 9.984 -1.854 0.962 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 5 26 TORSDOF 5