REMARK Name = BDB041719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.841 -2.551 0.578 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.813 -1.578 0.881 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.572 -0.216 0.923 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.708 0.337 1.537 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.600 -0.597 1.866 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.301 0.358 0.405 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.838 -0.627 0.707 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.167 -1.711 1.210 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.489 -2.111 0.398 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.411 -2.903 0.153 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.112 1.734 1.027 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.159 2.868 0.195 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.009 4.160 0.715 0.00 0.00 -0.029 A ATOM 14 C LIG 1 0.218 4.318 2.090 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.275 3.205 2.927 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.116 1.923 2.401 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 -0.060 5.368 -0.189 0.00 0.00 +0.151 C BRANCH 17 18 ATOM 18 N LIG 1 -1.314 6.154 -0.001 0.00 0.00 -0.268 N ATOM 19 C LIG 1 -1.075 7.615 -0.062 0.00 0.00 +0.141 C BRANCH 18 20 ATOM 20 C LIG 1 -2.513 5.632 -0.308 0.00 0.00 +0.169 C ATOM 21 N LIG 1 -3.546 5.196 -0.598 0.00 0.00 -0.174 NA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.125 -2.694 0.852 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -5.245 -2.897 1.670 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -6.209 -3.842 1.314 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.073 -4.566 0.130 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.984 -4.334 -0.709 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.017 -3.390 -0.356 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 2.152 -0.310 0.122 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.943 -0.679 0.632 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.327 -0.032 -1.215 0.00 0.00 +0.245 C ATOM 31 O LIG 1 1.426 0.284 -1.981 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.720 -0.121 -1.720 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.580 -1.151 -1.316 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.891 -1.220 -1.821 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.315 -0.254 -2.747 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.450 0.760 -3.163 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.153 0.824 -2.656 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 6.805 -2.340 -1.388 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.833 -2.492 -0.035 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.428 -3.546 -1.895 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.101 -2.162 -1.768 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -0.843 -4.778 -0.580 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -1.020 -3.999 0.720 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9