REMARK Name = BDB029216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.525 -2.248 0.575 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.979 -1.362 1.513 0.00 0.00 +0.149 A ATOM 3 C LIG 1 5.089 -0.727 0.999 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.760 0.252 1.827 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.161 0.409 3.083 0.00 0.00 -0.302 N ATOM 6 C LIG 1 4.028 -0.302 3.454 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.754 1.365 3.993 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.747 0.879 1.457 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 5.322 -1.243 -0.306 0.00 0.00 +0.017 A ATOM 10 N LIG 1 3.400 -1.176 2.723 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 4.329 -2.183 -0.537 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 6.343 -0.919 -1.287 0.00 0.00 +0.023 A ATOM 13 C LIG 1 7.115 -1.919 -1.888 0.00 0.00 +0.170 A ATOM 14 F LIG 1 6.939 -3.210 -1.565 0.00 0.00 -0.202 F ATOM 15 C LIG 1 8.083 -1.589 -2.831 0.00 0.00 +0.201 A ATOM 16 F LIG 1 8.813 -2.554 -3.412 0.00 0.00 -0.199 F ATOM 17 C LIG 1 8.301 -0.264 -3.199 0.00 0.00 +0.167 A ATOM 18 C LIG 1 7.544 0.748 -2.606 0.00 0.00 +0.081 A ATOM 19 C LIG 1 6.566 0.418 -1.650 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.767 2.173 -2.942 0.00 0.00 +0.245 C ATOM 21 O LIG 1 8.880 2.676 -2.992 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 6.642 2.913 -3.190 0.00 0.00 -0.325 N ATOM 23 H LIG 1 5.744 2.485 -3.369 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.796 3.853 -3.532 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 9.227 0.013 -4.167 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 9.703 -0.810 -4.381 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 2.395 -3.142 0.748 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.707 -1.517 1.402 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.371 -1.359 2.166 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 1.077 -2.454 0.451 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.420 -2.768 -0.539 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -2.555 0.094 0.473 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -2.746 0.915 1.522 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -1.822 0.921 2.505 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -2.055 1.750 3.536 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -0.678 0.140 2.510 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.423 0.228 3.837 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -0.461 -0.710 1.424 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -1.413 -0.714 0.400 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 -6.389 -0.427 -1.147 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -5.699 0.832 -1.487 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -4.484 1.186 -0.577 0.00 0.00 +0.086 C ATOM 43 C LIG 1 -3.837 2.475 -1.094 0.00 0.00 +0.029 C ATOM 44 N LIG 1 -3.479 0.085 -0.580 0.00 0.00 -0.310 N ATOM 45 C LIG 1 -4.020 -1.250 -0.928 0.00 0.00 +0.122 C ATOM 46 C LIG 1 -5.494 -1.390 -0.484 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 -8.737 0.119 -1.554 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -7.704 -0.299 -0.500 0.00 0.00 +0.057 C BRANCH 48 49 ATOM 49 C LIG 1 -7.666 0.559 0.746 0.00 0.00 +0.006 C ATOM 50 C LIG 1 -8.019 2.029 0.773 0.00 0.00 +0.005 C ATOM 51 C LIG 1 -8.928 1.029 1.433 0.00 0.00 +0.005 C ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9