REMARK Name = BDB011940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.066 -0.857 0.348 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.920 -1.851 0.115 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.993 -2.909 0.772 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.211 -1.595 -0.665 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.418 -0.537 -1.648 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.112 0.771 -1.577 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.280 1.765 -2.501 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.176 1.485 -3.524 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.664 0.198 -3.652 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.127 1.110 -0.660 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.226 2.292 0.079 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.271 2.653 0.620 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.281 -0.789 -2.737 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.264 0.199 -0.703 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.020 3.134 0.318 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.228 2.576 0.608 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -2.327 3.405 0.852 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.187 4.799 0.833 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -0.930 5.357 0.569 0.00 0.00 +0.012 A ATOM 20 C LIG 1 0.169 4.527 0.319 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -3.394 5.636 1.104 0.00 0.00 +0.160 C ATOM 22 O LIG 1 -4.493 5.101 1.235 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 -3.237 7.130 1.203 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 4.022 -2.263 -0.290 0.00 0.00 +0.230 C ATOM 25 N LIG 1 3.286 -1.612 0.684 0.00 0.00 -0.301 N ATOM 26 H LIG 1 3.242 -2.090 1.576 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.816 -2.116 -1.492 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.138 -3.186 0.245 0.00 0.00 +0.137 C ATOM 29 C LIG 1 4.536 -4.382 0.980 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 N LIG 1 6.035 -2.453 1.169 0.00 0.00 -0.306 NA ATOM 31 H LIG 1 5.461 -1.959 1.853 0.00 0.00 +0.123 HD BRANCH 30 33 ATOM 32 C LIG 1 8.015 -2.105 -0.301 0.00 0.00 +0.020 C ATOM 33 C LIG 1 6.882 -1.467 0.491 0.00 0.00 +0.078 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 34 ATOM 34 C LIG 1 -1.322 -2.584 -0.486 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -2.667 -1.967 -0.084 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.809 -1.206 1.123 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -4.035 -0.537 1.371 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -4.196 0.266 2.513 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -3.166 0.396 3.438 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -1.974 -0.285 3.252 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -3.396 1.494 4.958 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -5.100 -0.682 0.480 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -4.990 -1.502 -0.641 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.806 -1.079 2.114 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -3.792 -2.157 -0.922 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -3.621 -3.001 -1.991 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -4.755 -3.288 -2.801 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9