REMARK Name = BDB005100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 -0.071 -2.555 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.676 0.157 -1.680 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.941 -0.396 -1.923 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.120 -1.192 -3.054 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.056 -1.430 -3.929 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.198 -0.875 -3.682 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.957 -0.114 -0.985 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.683 0.486 -0.218 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.285 -0.492 -1.050 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.841 -1.088 -1.965 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 5.112 -0.082 0.119 0.00 0.00 +0.041 A ATOM 12 C LIG 1 6.443 0.297 -0.111 0.00 0.00 +0.062 A ATOM 13 C LIG 1 7.201 0.668 0.979 0.00 0.00 +0.173 A ATOM 14 O LIG 1 8.500 1.070 0.942 0.00 0.00 -0.395 OA ATOM 15 C LIG 1 8.729 1.311 2.337 0.00 0.00 +0.589 C ATOM 16 O LIG 1 7.598 1.060 3.185 0.00 0.00 -0.395 OA ATOM 17 F LIG 1 9.104 2.604 2.495 0.00 0.00 -0.125 F ATOM 18 F LIG 1 9.758 0.531 2.749 0.00 0.00 -0.125 F ATOM 19 C LIG 1 6.688 0.664 2.256 0.00 0.00 +0.173 A ATOM 20 C LIG 1 5.389 0.281 2.518 0.00 0.00 +0.050 A ATOM 21 C LIG 1 4.592 -0.101 1.434 0.00 0.00 +0.017 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.757 0.527 -2.261 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -2.319 -0.149 -1.097 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.348 -1.154 -1.250 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -6.184 -0.433 1.814 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -5.522 0.170 0.724 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.240 -0.312 0.393 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -3.601 0.295 -0.709 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -4.157 1.308 -1.389 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -5.367 1.699 -0.996 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.649 -1.350 1.158 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.316 -1.927 2.229 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -6.075 1.178 0.012 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.583 -1.472 2.553 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -8.201 0.957 1.589 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -9.114 1.251 1.903 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.758 1.427 0.805 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -7.551 -0.028 2.271 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -8.089 -0.560 3.236 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6