REMARK Name = BDB029217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.674 -0.654 2.766 0.00 0.00 -0.287 N ATOM 2 C LIG 1 3.615 -1.707 1.848 0.00 0.00 +0.265 A ATOM 3 O LIG 1 4.521 -1.997 1.073 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 2.351 -2.413 1.884 0.00 0.00 +0.091 A ATOM 5 C LIG 1 1.803 -3.491 1.138 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.497 -3.649 1.574 0.00 0.00 +0.097 A ATOM 7 N LIG 1 0.247 -2.699 2.535 0.00 0.00 -0.322 N ATOM 8 C LIG 1 1.386 -1.977 2.764 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.471 -0.966 3.659 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 2.616 -0.353 3.615 0.00 0.00 +0.205 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 2.393 -4.296 0.084 0.00 0.00 +0.023 A ATOM 12 C LIG 1 1.776 -4.428 -1.164 0.00 0.00 +0.170 A ATOM 13 F LIG 1 0.610 -3.814 -1.418 0.00 0.00 -0.202 F ATOM 14 C LIG 1 2.367 -5.191 -2.169 0.00 0.00 +0.201 A ATOM 15 F LIG 1 1.754 -5.307 -3.357 0.00 0.00 -0.199 F ATOM 16 C LIG 1 3.586 -5.834 -1.950 0.00 0.00 +0.167 A ATOM 17 C LIG 1 4.225 -5.695 -0.711 0.00 0.00 +0.081 A ATOM 18 C LIG 1 3.619 -4.941 0.306 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 5.538 -6.319 -0.415 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.839 -6.691 0.710 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.408 -6.442 -1.466 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.336 -5.802 -2.249 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.354 -6.696 -1.196 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 4.094 -6.597 -2.969 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 4.772 -7.200 -2.603 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 C LIG 1 4.798 0.258 2.699 0.00 0.00 +0.215 C BRANCH 26 28 ATOM 27 C LIG 1 4.028 2.342 1.213 0.00 0.00 -0.043 C ATOM 28 C LIG 1 4.428 1.423 1.879 0.00 0.00 -0.074 C BRANCH 27 32 ATOM 29 C LIG 1 1.298 4.215 -1.870 0.00 0.00 +0.058 C ATOM 30 C LIG 1 1.975 4.601 -0.562 0.00 0.00 +0.218 C ATOM 31 N LIG 1 2.200 3.378 0.258 0.00 0.00 -0.247 NA ATOM 32 C LIG 1 3.480 3.403 0.430 0.00 0.00 +0.128 C ATOM 33 C LIG 1 4.126 4.534 -0.237 0.00 0.00 +0.143 C ATOM 34 N LIG 1 3.275 5.271 -0.857 0.00 0.00 -0.263 NA ENDBRANCH 27 32 ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 7 35 ATOM 35 C LIG 1 -1.040 -2.432 3.149 0.00 0.00 +0.219 C BRANCH 35 36 ATOM 36 C LIG 1 -1.781 -1.334 2.404 0.00 0.00 +0.237 C ATOM 37 N LIG 1 -1.243 -0.069 2.590 0.00 0.00 -0.283 N ATOM 38 H LIG 1 -0.387 -0.017 3.150 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 -2.766 -1.603 1.720 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -1.642 1.151 1.976 0.00 0.00 +0.060 A ATOM 41 C LIG 1 -0.911 2.314 2.229 0.00 0.00 +0.116 A ATOM 42 CL LIG 1 0.444 2.332 3.300 0.00 0.00 -0.077 Cl ATOM 43 C LIG 1 -1.321 3.483 1.611 0.00 0.00 +0.235 A ATOM 44 F LIG 1 -0.657 4.626 1.856 0.00 0.00 -0.182 F ATOM 45 N LIG 1 -2.379 3.576 0.777 0.00 0.00 -0.203 NA ATOM 46 C LIG 1 -3.084 2.460 0.505 0.00 0.00 +0.126 A ATOM 47 C LIG 1 -2.740 1.245 1.113 0.00 0.00 +0.068 A BRANCH 46 48 ATOM 48 N LIG 1 -4.185 2.558 -0.348 0.00 0.00 -0.310 N ATOM 49 C LIG 1 -4.477 1.445 -1.287 0.00 0.00 +0.086 C ATOM 50 C LIG 1 -5.714 0.685 -0.799 0.00 0.00 +0.029 C ATOM 51 C LIG 1 -4.660 1.963 -2.749 0.00 0.00 +0.106 C ATOM 52 N LIG 1 -5.573 3.104 -2.962 0.00 0.00 -0.302 NA ATOM 53 C LIG 1 -6.870 2.704 -3.493 0.00 0.00 +0.105 C ATOM 54 C LIG 1 -5.719 3.928 -1.746 0.00 0.00 +0.103 C ATOM 55 C LIG 1 -4.461 3.920 -0.853 0.00 0.00 +0.122 C ENDBRANCH 46 48 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 10