REMARK Name = BDB038455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.691 -0.977 0.561 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.061 0.055 1.103 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.281 1.102 1.621 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.470 -0.329 0.944 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.603 0.364 1.325 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.852 -0.217 1.059 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.913 -1.478 0.416 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.747 -2.171 0.032 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.525 -1.567 0.311 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.136 -2.046 0.027 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.913 -2.335 -0.256 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.580 -2.175 -0.139 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.093 -1.075 0.479 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.933 -0.098 0.992 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.321 -0.235 0.863 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.801 -1.381 0.224 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.236 0.798 1.393 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.210 1.457 0.605 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.079 2.389 1.203 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -6.976 2.701 2.558 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.010 2.078 3.336 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.154 1.136 2.761 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -6.385 1.210 -0.826 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -5.471 1.464 -1.820 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -4.171 2.068 -1.711 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -6.056 1.075 -2.987 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -7.269 0.640 -2.747 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.482 0.738 -1.393 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -4.437 -3.443 -0.939 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -5.213 -3.831 -0.410 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.164 -5.579 -2.065 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.459 -4.456 -1.320 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 2.812 -3.508 -0.656 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.155 -4.478 0.036 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.242 -3.480 -1.891 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.080 -3.969 -0.837 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.125 0.507 1.455 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 N LIG 1 5.314 1.771 0.731 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 6.326 2.639 1.349 0.00 0.00 +0.093 C ATOM 40 C LIG 1 7.667 2.709 0.613 0.00 0.00 +0.069 C ATOM 41 C LIG 1 8.459 1.403 0.721 0.00 0.00 +0.015 C ATOM 42 C LIG 1 7.419 3.145 -0.831 0.00 0.00 +0.254 C ATOM 43 F LIG 1 8.367 2.610 -1.646 0.00 0.00 -0.205 F ATOM 44 F LIG 1 7.594 4.496 -0.913 0.00 0.00 -0.205 F ATOM 45 C LIG 1 6.039 2.831 -1.380 0.00 0.00 +0.091 C ATOM 46 C LIG 1 5.465 1.589 -0.718 0.00 0.00 +0.090 C ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 8