REMARK Name = BDB007236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.340 -1.595 -0.176 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.148 -0.829 -0.756 0.00 0.00 +0.187 C ATOM 3 O LIG 1 -0.903 -1.697 -1.159 0.00 0.00 -0.349 OA ATOM 4 C LIG 1 -1.334 -2.587 -0.127 0.00 0.00 +0.254 C ATOM 5 O LIG 1 -0.254 -3.364 0.388 0.00 0.00 -0.349 OA ATOM 6 C LIG 1 0.827 -2.578 0.882 0.00 0.00 +0.187 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.637 -1.113 0.594 0.00 0.00 +0.237 C ATOM 8 N LIG 1 2.355 -0.687 0.352 0.00 0.00 -0.305 N ATOM 9 H LIG 1 2.100 0.269 0.561 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.036 -2.250 0.394 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 5.828 0.010 1.003 0.00 0.00 +0.022 C ATOM 12 C LIG 1 4.495 -0.044 1.159 0.00 0.00 +0.066 C BRANCH 11 13 ATOM 13 C LIG 1 6.700 -0.898 0.170 0.00 0.00 +0.198 C ATOM 14 C LIG 1 7.439 -1.887 1.067 0.00 0.00 +0.057 C BRANCH 13 15 ATOM 15 O LIG 1 7.654 -0.028 -0.470 0.00 0.00 -0.443 OA BRANCH 15 17 ATOM 16 N LIG 1 9.176 0.384 -2.121 0.00 0.00 -0.270 N ATOM 17 C LIG 1 8.260 -0.510 -1.587 0.00 0.00 +0.403 C ATOM 18 O LIG 1 8.027 -1.615 -2.064 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 9.942 -0.024 -3.285 0.00 0.00 +0.135 C BRANCH 16 20 ATOM 20 C LIG 1 9.548 1.641 -1.470 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 C LIG 1 10.879 1.572 -0.711 0.00 0.00 +0.019 C BRANCH 21 23 ATOM 22 C LIG 1 10.073 1.220 1.680 0.00 0.00 +0.004 C ATOM 23 C LIG 1 10.879 0.660 0.518 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 C LIG 1 -2.143 -1.893 0.994 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -3.432 -1.291 0.491 0.00 0.00 -0.019 C ATOM 26 C LIG 1 -4.683 -1.452 0.974 0.00 0.00 -0.054 C ATOM 27 C LIG 1 -5.025 -2.301 2.173 0.00 0.00 +0.043 C BRANCH 26 28 ATOM 28 C LIG 1 -5.780 -0.753 0.300 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -7.075 -0.767 0.659 0.00 0.00 +0.004 C BRANCH 29 30 ATOM 30 C LIG 1 -8.227 -0.060 -0.012 0.00 0.00 +0.145 C ATOM 31 O LIG 1 -8.854 0.720 1.020 0.00 0.00 -0.366 OA ATOM 32 C LIG 1 -10.078 1.372 0.633 0.00 0.00 +0.067 C ATOM 33 C LIG 1 -10.476 2.241 1.837 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -11.199 0.350 0.393 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -9.851 2.287 -0.589 0.00 0.00 +0.072 C ATOM 36 C LIG 1 -9.086 1.579 -1.666 0.00 0.00 +0.098 C ATOM 37 O LIG 1 -9.888 0.887 -2.629 0.00 0.00 -0.368 OA ATOM 38 C LIG 1 -9.187 2.050 -3.099 0.00 0.00 +0.195 C ATOM 39 C LIG 1 -7.868 0.839 -1.204 0.00 0.00 +0.073 C ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12