REMARK Name = BDB030517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.300 0.182 -0.630 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.901 -0.146 -0.007 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.937 -1.188 0.843 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.034 0.614 -0.293 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.955 1.628 -1.184 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.760 1.861 -1.747 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.374 1.193 -1.511 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.427 -0.618 -0.394 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.452 -0.975 0.556 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.716 -0.205 -0.944 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.717 -0.357 0.282 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 4.781 -0.307 1.427 0.00 0.00 +0.116 C ATOM 13 C LIG 1 3.637 0.722 1.264 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.327 1.011 -0.211 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.613 1.484 -0.929 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.913 0.974 -0.288 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 4.022 1.947 1.909 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.280 2.569 1.808 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.978 -1.005 0.693 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.969 -0.647 -0.692 0.00 0.00 -0.328 N ATOM 21 H LIG 1 9.474 -0.821 -1.553 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.060 0.268 -0.274 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.830 -1.387 -0.520 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.553 -2.288 -1.306 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.278 0.353 0.321 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.368 -0.298 1.640 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.126 0.304 2.797 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -2.633 0.239 2.844 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.447 1.045 -0.227 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -5.676 0.167 -0.217 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -6.838 0.569 0.429 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -7.979 -0.159 0.464 0.00 0.00 -0.251 NA ATOM 33 C LIG 1 -7.988 -1.359 -0.184 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -6.862 -1.837 -0.858 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -5.704 -1.063 -0.878 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 C LIG 1 -9.243 -2.222 -0.147 0.00 0.00 +0.434 C ATOM 37 F LIG 1 -9.145 -3.249 0.748 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -9.507 -2.816 -1.350 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -10.380 -1.546 0.182 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11