REMARK Name = BDB029301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.182 -1.142 0.981 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.858 -2.000 0.615 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.883 -3.204 0.436 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.057 -1.170 0.443 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.333 -1.566 0.086 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.322 -0.581 -0.041 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.984 0.770 0.221 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.679 1.157 0.592 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.721 0.154 0.691 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.273 0.244 1.052 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.846 -0.818 1.839 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.476 -0.537 1.608 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.530 -1.510 1.241 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.975 -2.827 1.130 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.314 -3.151 1.355 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.233 -2.159 1.694 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.898 0.368 2.196 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -4.446 1.417 3.283 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -5.122 0.524 4.349 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -6.044 0.013 3.216 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -5.785 1.218 5.429 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -6.329 1.767 6.295 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -5.446 0.995 0.895 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -4.531 0.131 -1.960 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -3.976 1.200 -1.175 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.367 1.615 0.072 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -3.583 2.608 0.444 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -2.665 2.830 -0.553 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -2.920 1.983 -1.522 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.331 2.602 0.845 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.603 3.135 -0.172 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.422 3.401 0.991 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.590 2.767 1.973 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.736 -0.962 -0.440 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 6.026 -0.983 -1.875 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.918 0.307 -2.576 0.00 0.00 +0.125 C ATOM 37 C LIG 1 4.731 0.358 -3.557 0.00 0.00 +0.236 C ATOM 38 O LIG 1 4.827 -0.668 -4.575 0.00 0.00 -0.365 OA ATOM 39 C LIG 1 5.505 -1.854 -4.134 0.00 0.00 +0.176 C ATOM 40 C LIG 1 5.394 -2.082 -2.619 0.00 0.00 +0.113 C BRANCH 37 41 ATOM 41 C LIG 1 4.644 1.753 -4.176 0.00 0.00 +0.417 C ATOM 42 F LIG 1 3.599 1.860 -5.028 0.00 0.00 -0.168 F ATOM 43 F LIG 1 4.465 2.689 -3.211 0.00 0.00 -0.168 F ATOM 44 F LIG 1 5.768 2.082 -4.851 0.00 0.00 -0.168 F ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9