REMARK Name = BDB039924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.034 -0.669 0.527 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.073 -1.456 0.866 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.264 -2.224 1.790 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.101 -1.210 -0.153 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.367 -1.757 -0.251 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.182 -1.355 -1.319 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.672 -0.431 -2.266 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.378 0.116 -2.153 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.605 -0.294 -1.071 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.217 0.099 -0.685 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.550 0.382 1.451 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.305 0.249 0.784 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.264 -0.586 1.239 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.488 -1.318 2.405 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.700 -1.219 3.089 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.709 -0.382 2.618 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.712 1.357 0.889 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.570 2.158 1.906 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.302 3.405 1.219 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.236 2.778 0.473 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.529 0.661 -0.212 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.150 1.614 -0.975 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -7.962 -0.381 -1.812 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.618 -0.750 -0.465 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.550 -0.313 0.278 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.612 -0.889 1.463 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.717 -1.702 1.495 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.313 -1.607 0.331 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.843 1.101 -3.157 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.508 2.288 -2.580 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.714 1.398 -4.157 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.709 0.652 -3.761 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.576 -1.933 -1.484 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.721 -1.267 -0.859 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 6.612 -1.059 0.606 0.00 0.00 +0.097 C ATOM 36 C LIG 1 7.195 0.303 0.370 0.00 0.00 +0.043 C ATOM 37 C LIG 1 8.607 0.594 0.752 0.00 0.00 +0.171 C ATOM 38 O LIG 1 8.169 1.782 1.482 0.00 0.00 -0.378 OA ATOM 39 C LIG 1 6.774 1.474 1.183 0.00 0.00 +0.171 C ATOM 40 C LIG 1 6.819 0.196 -1.080 0.00 0.00 +0.097 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7