REMARK Name = BDB039657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.709 0.439 -2.079 0.00 0.00 +0.087 C ATOM 2 C LIG 1 -0.367 1.646 -2.966 0.00 0.00 +0.029 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.087 0.569 -1.432 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.917 -0.562 -1.359 0.00 0.00 +0.153 A ATOM 5 F LIG 1 -2.508 -1.729 -1.886 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -4.171 -0.504 -0.755 0.00 0.00 +0.104 A ATOM 7 N LIG 1 -4.989 -1.648 -0.696 0.00 0.00 -0.317 N ATOM 8 H LIG 1 -4.656 -2.519 -1.094 0.00 0.00 +0.169 HD ATOM 9 C LIG 1 -6.238 -1.670 -0.115 0.00 0.00 +0.275 A ATOM 10 C LIG 1 -6.672 -0.418 0.442 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -5.878 0.698 0.386 0.00 0.00 -0.225 N ATOM 12 N LIG 1 -6.446 1.781 0.956 0.00 0.00 -0.174 NA ATOM 13 C LIG 1 -7.628 1.330 1.383 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -7.833 -0.038 1.092 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.016 -0.870 1.412 0.00 0.00 +0.048 C ATOM 16 O LIG 1 -6.899 -2.704 -0.097 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -4.607 0.703 -0.208 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -3.809 1.845 -0.255 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.551 1.772 -0.862 0.00 0.00 +0.010 A ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 N LIG 1 3.176 0.556 -1.363 0.00 0.00 -0.324 N ATOM 21 C LIG 1 2.499 -0.473 -2.172 0.00 0.00 +0.120 C ATOM 22 C LIG 1 1.224 -0.989 -1.472 0.00 0.00 +0.104 C ATOM 23 N LIG 1 0.273 0.057 -1.051 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 0.970 1.140 -0.334 0.00 0.00 +0.104 C ATOM 25 C LIG 1 2.280 1.670 -0.977 0.00 0.00 +0.120 C BRANCH 20 30 ATOM 26 C LIG 1 6.337 -0.284 1.243 0.00 0.00 +0.129 A ATOM 27 N LIG 1 6.133 0.996 0.877 0.00 0.00 -0.213 NA ATOM 28 C LIG 1 5.106 1.221 0.025 0.00 0.00 +0.235 A ATOM 29 F LIG 1 4.960 2.498 -0.369 0.00 0.00 -0.182 F ATOM 30 C LIG 1 4.221 0.245 -0.490 0.00 0.00 +0.085 A ATOM 31 C LIG 1 4.502 -1.066 -0.084 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.559 -1.341 0.789 0.00 0.00 +0.035 A BRANCH 26 36 ATOM 33 C LIG 1 8.217 -1.676 4.221 0.00 0.00 +0.128 C ATOM 34 N LIG 1 7.237 -1.466 3.184 0.00 0.00 -0.313 N ATOM 35 H LIG 1 6.277 -1.710 3.391 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 7.477 -0.534 2.183 0.00 0.00 +0.262 C ATOM 37 O LIG 1 8.539 0.065 2.068 0.00 0.00 -0.269 OA ENDBRANCH 26 36 ENDBRANCH 20 30 ENDBRANCH 1 23 TORSDOF 4