REMARK Name = BDB011463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.121 0.212 -1.060 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.455 0.066 0.453 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.494 -1.423 0.882 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.984 -1.573 2.320 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.271 -0.975 2.474 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.240 0.428 2.216 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.830 0.695 0.771 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.475 0.678 1.330 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.104 1.828 0.871 0.00 0.00 +0.143 A ATOM 10 C LIG 1 1.057 1.812 -0.158 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.700 3.012 -0.491 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.402 4.197 0.194 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.472 4.191 1.232 0.00 0.00 +0.004 A ATOM 14 N LIG 1 1.352 0.607 -0.868 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.167 3.001 1.582 0.00 0.00 +0.047 A ATOM 16 C LIG 1 0.335 -0.220 -1.342 0.00 0.00 +0.244 C ATOM 17 O LIG 1 0.548 -1.249 -2.003 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.985 -0.041 -2.697 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -1.982 -0.603 -1.932 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -1.568 -1.470 -2.261 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.327 1.136 -2.591 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.635 -1.045 -3.679 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -4.558 -0.346 -4.676 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.443 -1.753 -2.156 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.282 -2.163 -2.943 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.599 -2.574 -2.307 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.764 0.235 -1.087 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 3.488 -0.116 0.218 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.285 -1.379 0.875 0.00 0.00 -0.009 A ATOM 30 C LIG 1 3.843 -1.601 2.166 0.00 0.00 -0.003 A ATOM 31 C LIG 1 3.612 -2.844 2.815 0.00 0.00 +0.026 A ATOM 32 C LIG 1 2.868 -3.859 2.210 0.00 0.00 +0.016 A ATOM 33 C LIG 1 2.353 -3.662 0.943 0.00 0.00 +0.002 A ATOM 34 BR LIG 1 4.300 -3.245 4.554 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 4.619 -0.571 2.741 0.00 0.00 +0.013 A ATOM 36 C LIG 1 4.868 0.627 2.074 0.00 0.00 +0.046 A ATOM 37 C LIG 1 2.564 -2.448 0.292 0.00 0.00 +0.009 A ATOM 38 C LIG 1 4.318 0.864 0.818 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 4.566 1.998 0.085 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 5.117 3.118 0.782 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6