REMARK Name = BDB039648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.439 -0.916 1.555 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.331 -1.480 0.748 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.434 -0.367 -0.011 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.922 0.752 0.828 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.220 1.278 1.616 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.010 0.210 2.412 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.249 -1.015 -0.167 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.820 0.179 0.309 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.583 0.190 0.862 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.188 1.392 1.314 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.711 -0.914 0.966 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.232 -2.119 0.464 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.501 -2.179 -0.112 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 14 N LIG 1 7.283 0.174 -0.714 0.00 0.00 -0.310 N ATOM 15 H LIG 1 6.725 0.963 -0.395 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.615 -1.031 -0.782 0.00 0.00 +0.262 C ATOM 17 O LIG 1 7.067 -2.043 -1.305 0.00 0.00 -0.269 OA BRANCH 14 19 ATOM 18 C LIG 1 9.264 1.600 -0.872 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.516 0.405 -1.429 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -2.045 0.385 1.704 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -3.333 0.159 0.948 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.058 1.250 0.448 0.00 0.00 +0.153 A ATOM 23 F LIG 1 -3.628 2.502 0.671 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -5.238 1.058 -0.267 0.00 0.00 +0.104 A ATOM 25 N LIG 1 -5.958 2.160 -0.766 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -5.606 3.098 -0.605 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -7.131 2.053 -1.483 0.00 0.00 +0.278 A ATOM 28 C LIG 1 -7.584 0.714 -1.691 0.00 0.00 +0.167 A ATOM 29 N LIG 1 -6.894 -0.367 -1.209 0.00 0.00 -0.222 N ATOM 30 N LIG 1 -7.476 -1.557 -1.503 0.00 0.00 -0.171 NA ATOM 31 C LIG 1 -8.568 -1.206 -2.194 0.00 0.00 +0.174 A ATOM 32 C LIG 1 -8.669 0.183 -2.331 0.00 0.00 +0.174 A ATOM 33 F LIG 1 -9.636 0.851 -2.961 0.00 0.00 -0.201 F ATOM 34 O LIG 1 -7.706 3.056 -1.890 0.00 0.00 -0.265 OA ATOM 35 C LIG 1 -5.700 -0.243 -0.481 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -5.005 -1.349 0.008 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -3.821 -1.142 0.724 0.00 0.00 +0.010 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5