REMARK Name = BDB029190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.120 -4.013 2.872 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.544 -2.708 2.234 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.648 -2.736 1.372 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.354 -3.976 1.088 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.147 -1.570 0.765 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.140 -1.533 0.045 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.386 -0.386 1.091 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.488 0.982 0.722 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.479 1.649 1.396 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.783 0.730 2.144 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.321 -0.513 1.949 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.854 -1.640 2.529 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.407 1.644 -0.184 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.194 2.717 0.237 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -6.126 3.168 1.499 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -7.070 3.328 -0.651 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -7.829 4.359 -0.247 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.179 2.892 -1.973 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.397 1.821 -2.421 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.514 1.204 -1.514 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -6.422 1.284 -3.813 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.648 0.406 -4.177 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -7.333 1.806 -4.682 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.336 1.478 -5.637 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.941 2.571 -4.410 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -8.062 3.545 -2.799 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.490 4.248 -2.268 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -1.670 1.031 3.026 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.332 0.917 2.323 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -0.045 -0.355 1.852 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.745 -1.079 2.035 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 0.415 1.890 2.253 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.105 -0.775 1.133 0.00 0.00 +0.060 A ATOM 34 C LIG 1 1.240 -2.123 0.799 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 0.054 -3.296 1.240 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 2.372 -2.510 0.098 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.531 -3.803 -0.230 0.00 0.00 -0.182 F ATOM 38 N LIG 1 3.357 -1.671 -0.284 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 3.236 -0.368 0.028 0.00 0.00 +0.126 A ATOM 40 C LIG 1 2.115 0.101 0.724 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 4.222 0.540 -0.385 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.183 0.042 -1.407 0.00 0.00 +0.086 C ATOM 43 C LIG 1 4.508 0.012 -2.783 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.443 0.961 -1.486 0.00 0.00 +0.107 C ATOM 45 N LIG 1 7.155 1.195 -0.211 0.00 0.00 -0.292 NA ATOM 46 C LIG 1 6.293 0.923 0.953 0.00 0.00 +0.104 C ATOM 47 C LIG 1 4.825 1.331 0.712 0.00 0.00 +0.122 C BRANCH 45 48 ATOM 48 C LIG 1 8.473 0.553 -0.022 0.00 0.00 +0.108 C ATOM 49 C LIG 1 9.457 0.918 -1.141 0.00 0.00 +0.181 C ATOM 50 O LIG 1 9.400 -0.426 -1.689 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 8.602 -0.874 -0.562 0.00 0.00 +0.181 C ENDBRANCH 45 48 ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8