REMARK Name = BDB021034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.736 4.355 -2.782 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.144 3.187 -2.175 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.748 2.677 -1.549 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.840 3.242 -1.749 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.377 2.075 -1.154 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.988 2.114 -0.702 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.657 0.937 0.148 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.501 -0.139 0.314 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.875 -1.067 1.114 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.676 -0.628 1.450 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.821 -0.184 -0.280 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.531 0.605 0.871 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.905 0.748 -1.483 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.148 4.248 -1.876 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.677 1.400 0.996 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.941 0.904 0.565 0.00 0.00 +0.010 A ATOM 17 C LIG 1 3.083 1.713 0.710 0.00 0.00 +0.072 A ATOM 18 N LIG 1 4.307 1.321 0.320 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 4.471 0.097 -0.247 0.00 0.00 +0.086 A ATOM 20 C LIG 1 3.425 -0.793 -0.425 0.00 0.00 +0.081 A ATOM 21 C LIG 1 2.951 2.973 1.276 0.00 0.00 +0.028 A ATOM 22 C LIG 1 1.719 3.461 1.710 0.00 0.00 +0.003 A ATOM 23 C LIG 1 2.151 -0.365 -0.019 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.584 2.674 1.573 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.841 -0.181 -0.633 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.925 -0.012 0.204 0.00 0.00 +0.118 A ATOM 27 N LIG 1 8.027 -0.345 -0.525 0.00 0.00 -0.274 N ATOM 28 C LIG 1 9.399 -0.330 -0.081 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.743 -0.711 -1.788 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.414 -0.591 -1.857 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.615 -2.157 -1.009 0.00 0.00 +0.419 C ATOM 32 F LIG 1 4.609 -2.872 -0.415 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.907 -2.122 -2.339 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.503 -2.944 -0.913 0.00 0.00 -0.166 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 35 ATOM 35 C LIG 1 -2.419 -2.397 1.557 0.00 0.00 +0.059 C ATOM 36 C LIG 1 -2.494 -3.417 0.412 0.00 0.00 +0.039 C ATOM 37 C LIG 1 -3.639 -4.402 0.613 0.00 0.00 +0.160 C ATOM 38 O LIG 1 -3.746 -4.755 1.986 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -4.163 -3.678 2.825 0.00 0.00 +0.160 C ATOM 40 C LIG 1 -3.739 -2.300 2.318 0.00 0.00 +0.039 C ENDBRANCH 9 35 TORSDOF 4