REMARK Name = BDB040145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.304 0.578 -0.487 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.271 1.473 -0.221 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.172 2.679 -0.362 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.841 0.674 0.315 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.095 1.103 0.709 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.001 0.140 1.170 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.606 -1.220 1.230 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.324 -1.641 0.826 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.450 -0.660 0.367 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.955 -0.785 -0.130 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.071 2.592 -1.588 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.839 2.239 -1.200 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.574 0.939 -0.984 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.542 -0.037 -1.226 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.844 0.294 -1.647 0.00 0.00 -0.034 A ATOM 16 C LIG 1 -5.084 1.665 -1.809 0.00 0.00 +0.047 A BRANCH 15 17 ATOM 17 C LIG 1 -5.976 -0.842 -1.899 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.550 -2.067 -2.797 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -6.072 -1.285 -4.015 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -7.019 -0.551 -3.051 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -6.674 -1.225 -0.573 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.821 -2.052 0.335 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.944 -3.401 0.554 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.926 -4.312 0.030 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.932 -3.744 1.397 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.237 -2.676 1.705 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.815 -1.610 1.066 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -4.280 3.965 -1.771 0.00 0.00 -0.325 N ATOM 29 H LIG 1 -3.340 4.343 -1.628 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.157 4.518 -0.751 0.00 0.00 +0.130 C BRANCH 30 32 ATOM 31 C LIG 1 -4.744 6.932 -0.171 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.224 5.995 -1.000 0.00 0.00 -0.016 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 0.913 -3.085 0.900 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.020 -3.317 1.901 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.307 -3.515 -0.243 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.949 -3.941 1.116 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 4.400 0.543 1.596 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 N LIG 1 5.439 -0.088 0.764 0.00 0.00 -0.293 NA ATOM 39 C LIG 1 6.769 -0.049 1.444 0.00 0.00 +0.074 C ATOM 40 C LIG 1 7.956 0.111 0.440 0.00 0.00 +0.103 C ATOM 41 N LIG 1 7.879 1.312 -0.418 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 8.637 2.433 0.128 0.00 0.00 +0.105 C ATOM 43 C LIG 1 6.482 1.702 -0.683 0.00 0.00 +0.099 C ATOM 44 C LIG 1 5.505 0.514 -0.588 0.00 0.00 +0.100 C BRANCH 39 45 ATOM 45 C LIG 1 6.917 -1.306 2.358 0.00 0.00 +0.001 C ATOM 46 C LIG 1 6.882 -2.632 1.589 0.00 0.00 +0.009 C ATOM 47 C LIG 1 8.179 -1.246 3.225 0.00 0.00 +0.009 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 11