REMARK Name = BDB029246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.478 -1.291 -1.785 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.129 -0.123 -2.072 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.198 -0.008 -1.211 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.056 1.151 -1.339 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.658 2.015 -2.366 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.540 1.764 -3.150 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.449 3.207 -2.584 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.025 1.351 -0.615 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.199 -1.148 -0.360 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.748 0.737 -3.046 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.114 -1.921 -0.743 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.087 -1.522 0.727 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.680 -2.788 0.777 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.450 -3.693 -0.189 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.522 -3.131 1.830 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.077 -4.352 1.878 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.789 -2.227 2.855 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.212 -0.956 2.819 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.362 -0.606 1.754 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.498 0.049 3.870 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.628 0.282 4.273 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.413 0.720 4.367 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -4.466 0.404 4.215 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.591 1.322 5.161 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.580 -2.621 3.898 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.951 -3.498 3.688 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.318 -1.797 -2.496 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.144 0.139 -2.339 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.636 0.583 -2.831 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.029 -1.188 -1.980 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.765 -1.868 -1.334 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.406 1.452 -1.050 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.377 2.728 -1.490 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.297 3.127 -2.199 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.221 2.308 -2.498 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.086 2.948 -3.422 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.242 0.987 -2.040 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.355 0.568 -1.306 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 39 C LIG 1 8.012 -0.696 3.417 0.00 0.00 +0.104 C ATOM 40 N LIG 1 7.850 -0.033 2.132 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 6.451 0.335 1.856 0.00 0.00 +0.094 C ATOM 42 C LIG 1 6.359 0.379 0.327 0.00 0.00 +0.016 C ATOM 43 C LIG 1 5.097 -0.281 -0.282 0.00 0.00 +0.116 C ATOM 44 N LIG 1 4.515 1.029 -0.295 0.00 0.00 -0.314 N ATOM 45 C LIG 1 5.797 1.676 -0.299 0.00 0.00 +0.116 C ATOM 46 C LIG 1 7.709 -0.109 -0.186 0.00 0.00 +0.026 C ATOM 47 C LIG 1 8.262 -0.876 1.008 0.00 0.00 +0.085 C ENDBRANCH 32 44 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7