REMARK Name = BDB061885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 1.288 -1.937 0.00 0.00 +0.238 C ATOM 2 N LIG 1 -1.284 1.902 -0.876 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.058 1.621 0.556 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -1.013 2.927 1.354 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -2.202 3.807 1.057 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.885 3.684 -0.166 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -3.973 4.530 -0.430 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -4.371 5.488 0.505 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.688 5.608 1.714 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.606 4.775 1.988 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -2.504 2.642 -1.194 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -1.237 1.083 -2.997 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.101 0.636 1.152 0.00 0.00 +0.235 C ATOM 14 N LIG 1 -2.578 -0.303 0.262 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.272 -0.284 -0.704 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -2.375 0.587 2.350 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.405 -1.435 0.670 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C LIG 1 -2.834 -2.676 -0.049 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -2.111 -2.607 -1.044 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -3.170 -3.890 0.472 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -2.860 -4.717 -0.021 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -3.906 -3.998 1.163 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -4.874 -1.176 0.298 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -5.840 -2.172 0.901 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -6.457 -3.140 0.094 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.313 -4.086 0.658 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.568 -4.068 2.028 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.968 -3.104 2.838 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.109 -2.158 2.279 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 30 ATOM 30 C LIG 1 0.803 0.725 -1.774 0.00 0.00 +0.176 C BRANCH 30 32 ATOM 31 C LIG 1 2.105 2.748 -1.227 0.00 0.00 +0.230 C ATOM 32 N LIG 1 1.634 1.501 -0.858 0.00 0.00 -0.301 N ATOM 33 H LIG 1 2.276 0.974 -0.256 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.693 3.353 -2.211 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.184 3.291 -0.263 0.00 0.00 +0.137 C ATOM 36 C LIG 1 3.605 4.703 -0.668 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 5.165 2.477 0.902 0.00 0.00 +0.101 C ATOM 38 N LIG 1 4.326 2.343 -0.280 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 4.881 2.508 -1.122 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 40 ATOM 40 C LIG 1 0.701 -0.765 -1.395 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 N LIG 1 1.974 -1.470 -1.448 0.00 0.00 -0.309 N ATOM 42 H LIG 1 2.114 -2.159 -2.183 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.920 -1.379 -0.460 0.00 0.00 +0.248 C ATOM 44 O LIG 1 2.777 -0.635 0.508 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 4.174 -2.178 -0.617 0.00 0.00 +0.080 A ATOM 46 C LIG 1 4.311 -3.297 -1.471 0.00 0.00 +0.132 A ATOM 47 C LIG 1 5.545 -3.966 -1.523 0.00 0.00 +0.048 A ATOM 48 C LIG 1 6.630 -3.536 -0.750 0.00 0.00 +0.033 A ATOM 49 C LIG 1 6.486 -2.427 0.081 0.00 0.00 +0.122 A ATOM 50 C LIG 1 5.268 -1.750 0.159 0.00 0.00 +0.046 A BRANCH 49 51 ATOM 51 S LIG 1 7.859 -1.826 1.025 0.00 0.00 +0.147 S ATOM 52 F LIG 1 8.081 -0.316 0.569 0.00 0.00 -0.056 F ATOM 53 O LIG 1 9.049 -2.535 0.596 0.00 0.00 -0.138 OA ATOM 54 O LIG 1 7.451 -1.766 2.414 0.00 0.00 -0.138 OA ENDBRANCH 49 51 BRANCH 46 55 ATOM 55 O LIG 1 3.220 -3.667 -2.217 0.00 0.00 -0.494 OA ATOM 56 C LIG 1 3.289 -4.894 -2.943 0.00 0.00 +0.277 C ENDBRANCH 46 55 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 1 30 TORSDOF 14