REMARK Name = BDB043512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.626 -2.594 1.370 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.186 -1.545 0.380 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.512 -1.200 0.507 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -3.926 -1.226 1.436 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.507 -1.161 -0.576 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.130 -0.237 -0.407 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 -4.265 1.074 0.381 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -4.570 1.051 1.581 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.057 2.370 -0.388 0.00 0.00 +0.381 C ATOM 10 F LIG 1 -3.397 2.154 -1.570 0.00 0.00 -0.187 F ATOM 11 F LIG 1 -3.234 3.225 0.309 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 -5.403 3.063 -0.673 0.00 0.00 +0.290 C ATOM 13 N LIG 1 -5.379 4.440 -0.505 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -4.519 4.862 -0.168 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -6.396 2.464 -1.086 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.529 5.284 -0.765 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 -7.508 5.355 0.423 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -6.814 5.920 1.668 0.00 0.00 +0.009 C BRANCH 17 19 ATOM 19 C LIG 1 -8.727 6.208 0.013 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -9.857 6.196 1.033 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -5.511 -0.721 -0.875 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 -5.564 -2.014 -1.721 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -5.503 -3.297 -0.877 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -5.668 -4.540 -1.750 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.640 -4.579 -2.877 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.673 -3.303 -3.712 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.518 -2.055 -2.843 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -0.160 -2.513 1.274 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.174 -2.678 0.331 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.591 -1.592 1.980 0.00 0.00 +0.233 C ATOM 31 O LIG 1 0.163 -0.910 2.909 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.070 -1.524 1.556 0.00 0.00 +0.167 C BRANCH 32 33 ATOM 33 N LIG 1 2.687 -0.313 2.188 0.00 0.00 -0.168 NA ATOM 34 H LIG 1 2.286 -0.204 3.131 0.00 0.00 +0.150 HD BRANCH 33 35 ATOM 35 S LIG 1 2.388 1.154 1.427 0.00 0.00 +0.098 S ATOM 36 O LIG 1 2.553 2.158 2.449 0.00 0.00 -0.141 OA ATOM 37 O LIG 1 1.185 1.037 0.640 0.00 0.00 -0.141 OA BRANCH 35 38 ATOM 38 N LIG 1 3.696 1.244 0.403 0.00 0.00 -0.164 NA ATOM 39 C LIG 1 5.038 1.468 1.004 0.00 0.00 +0.129 C ATOM 40 C LIG 1 6.165 0.762 0.237 0.00 0.00 +0.128 C ATOM 41 N LIG 1 6.102 0.987 -1.207 0.00 0.00 -0.265 N ATOM 42 C LIG 1 7.210 1.093 -2.022 0.00 0.00 +0.403 C ATOM 43 O LIG 1 7.138 1.298 -3.227 0.00 0.00 -0.226 OA ATOM 44 C LIG 1 4.774 1.076 -1.807 0.00 0.00 +0.128 C ATOM 45 C LIG 1 3.676 0.531 -0.888 0.00 0.00 +0.129 C BRANCH 42 46 ATOM 46 O LIG 1 8.370 0.940 -1.333 0.00 0.00 -0.445 OA BRANCH 46 47 ATOM 47 C LIG 1 9.652 1.022 -2.006 0.00 0.00 +0.107 C ATOM 48 C LIG 1 10.688 0.809 -0.893 0.00 0.00 +0.055 C ATOM 49 C LIG 1 9.812 -0.096 -3.044 0.00 0.00 +0.055 C ATOM 50 C LIG 1 9.876 2.409 -2.621 0.00 0.00 +0.055 C ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 51 ATOM 51 C LIG 1 2.777 -2.791 2.068 0.00 0.00 +0.065 C BRANCH 51 52 ATOM 52 C LIG 1 4.140 -3.018 1.452 0.00 0.00 -0.045 A ATOM 53 C LIG 1 5.305 -2.701 2.163 0.00 0.00 +0.004 A ATOM 54 C LIG 1 6.563 -2.945 1.605 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.667 -3.490 0.327 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.513 -3.795 -0.395 0.00 0.00 +0.000 A ATOM 57 C LIG 1 4.255 -3.566 0.167 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 32 51 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 58 ATOM 58 C LIG 1 -2.218 -2.580 2.788 0.00 0.00 +0.058 C BRANCH 58 60 ATOM 59 C LIG 1 -1.023 -3.436 4.825 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -1.670 -3.667 3.678 0.00 0.00 -0.032 C ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 21