REMARK Name = BDB064309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.266 0.141 0.759 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -1.722 -0.402 1.047 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.456 -1.933 0.771 0.00 0.00 +0.067 C ATOM 4 N LIG 1 -0.181 -2.192 1.464 0.00 0.00 -0.301 NA ATOM 5 H LIG 1 0.281 -3.010 1.050 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 0.682 -1.008 1.198 0.00 0.00 +0.149 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.793 0.101 0.041 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.581 0.070 -1.353 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.437 -0.411 -1.860 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.536 0.500 -2.274 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.758 0.967 -1.820 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.947 1.499 -2.942 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.027 0.991 -0.458 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.059 0.554 0.457 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 1 17 ATOM 15 C LIG 1 0.169 3.940 0.774 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -0.166 2.632 0.405 0.00 0.00 +0.049 A ATOM 17 C LIG 1 0.108 1.534 1.240 0.00 0.00 -0.038 A ATOM 18 C LIG 1 0.728 1.786 2.472 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.064 3.089 2.847 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.789 4.163 2.000 0.00 0.00 +0.045 A BRANCH 15 22 ATOM 21 C LIG 1 0.053 6.250 0.225 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.149 4.894 -0.152 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 1 17 BRANCH 6 23 ATOM 23 C LIG 1 1.725 -1.350 0.102 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.533 -0.279 -0.225 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.385 0.603 0.262 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.804 -2.484 -0.367 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.544 -0.207 -1.205 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.181 1.044 -1.363 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.202 1.201 -2.302 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.579 0.111 -3.095 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.927 -1.118 -2.972 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.916 -1.278 -2.020 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 3.745 2.043 -0.523 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 3.904 3.376 -0.999 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 6.655 0.244 -4.099 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.561 -0.166 -5.240 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.758 0.838 -3.596 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.756 0.942 -2.626 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 6 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.105 -0.211 2.574 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 -2.491 1.134 3.024 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -1.821 1.835 2.714 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -2.491 1.164 4.042 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 2 39 BRANCH 3 43 ATOM 43 C LIG 1 -2.566 -2.897 1.245 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -2.675 -4.272 0.521 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.104 -4.080 -0.946 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -1.365 -5.071 0.562 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.767 -5.096 1.236 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 3 43 TORSDOF 12