REMARK Name = BDB041418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.728 0.702 -0.640 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.930 1.748 -1.577 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.046 2.722 -1.819 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.389 3.681 -2.796 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.647 3.421 -3.279 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.275 2.644 -1.118 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.536 1.606 -0.213 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.320 2.028 -2.573 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.532 0.654 -0.001 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.748 -0.394 -0.370 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -3.877 0.512 2.086 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -4.678 -0.642 2.424 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -4.917 -1.483 1.379 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -3.918 -2.195 0.726 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -4.177 -3.013 -0.332 0.00 0.00 -0.232 NA ATOM 16 C LIG 1 -5.455 -3.157 -0.717 0.00 0.00 +0.117 A ATOM 17 C LIG 1 -6.509 -2.510 -0.090 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -2.485 -2.110 1.192 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -1.836 -0.799 1.040 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.235 -1.668 0.984 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -2.359 0.196 1.984 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 N LIG 1 -5.683 -3.979 -1.816 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -6.365 -4.699 -1.608 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -4.785 -4.375 -2.080 0.00 0.00 +0.144 HD ENDBRANCH 16 22 BRANCH 11 26 ATOM 25 C LIG 1 -3.909 2.762 0.870 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.505 1.365 0.969 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.852 1.470 0.556 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.651 0.203 0.208 0.00 0.00 -0.034 A ATOM 29 C LIG 1 4.057 -0.154 -1.112 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.704 0.647 -2.332 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.796 -1.353 -1.262 0.00 0.00 +0.116 A ATOM 32 N LIG 1 5.292 -1.944 -2.399 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 5.924 -3.056 -2.050 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.833 -3.166 -0.713 0.00 0.00 -0.247 N ATOM 35 C LIG 1 6.448 -4.288 -0.058 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.127 -2.132 -0.161 0.00 0.00 +0.089 A ATOM 37 C LIG 1 4.757 -1.803 1.139 0.00 0.00 +0.030 A ATOM 38 C LIG 1 4.016 -0.628 1.295 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.744 2.725 0.578 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.695 2.701 1.748 0.00 0.00 +0.306 C ATOM 41 O LIG 1 5.874 2.395 1.672 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.117 3.058 2.918 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 3.180 3.320 2.848 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9