REMARK Name = BDB019913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 -1.123 -0.074 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.195 0.181 -0.334 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.526 0.539 -0.090 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.417 -0.416 0.413 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.009 -1.742 0.640 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.668 -2.079 0.400 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.985 1.884 -0.374 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.087 2.360 -1.150 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.138 3.710 -1.125 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.097 4.072 -0.357 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -1.856 5.472 -0.106 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -1.370 3.019 0.110 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.079 1.527 -1.921 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -5.036 0.999 -1.111 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.735 2.229 -2.886 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.486 0.479 -2.557 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.599 -0.564 -0.266 0.00 0.00 -0.303 N ATOM 18 H LIG 1 2.389 0.353 0.106 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.647 -1.549 -0.319 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.903 -2.730 -0.527 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.020 -0.833 -0.407 0.00 0.00 +0.125 C BRANCH 21 28 ATOM 22 C LIG 1 8.006 -0.317 2.668 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.719 0.190 2.097 0.00 0.00 -0.012 A ATOM 24 C LIG 1 6.168 1.387 2.546 0.00 0.00 +0.144 A ATOM 25 F LIG 1 6.793 2.121 3.476 0.00 0.00 -0.204 F ATOM 26 C LIG 1 4.961 1.816 2.022 0.00 0.00 +0.149 A ATOM 27 N LIG 1 4.259 1.132 1.087 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 4.793 -0.051 0.658 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.010 -0.544 1.141 0.00 0.00 +0.031 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.535 -0.447 -1.778 0.00 0.00 +0.015 C ATOM 31 C LIG 1 3.704 -0.589 -3.034 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.050 0.781 -2.518 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.968 -2.788 1.173 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.254 -2.746 0.509 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -5.406 -2.112 0.995 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -5.606 -1.514 2.114 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -4.768 -1.560 2.690 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -6.332 -2.239 -0.044 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -7.596 -1.546 -0.055 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -5.741 -2.865 -1.131 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.485 -3.183 -0.794 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8