REMARK Name = BDB030501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.018 0.035 0.208 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.916 0.174 -0.846 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.645 -0.382 -2.039 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.069 0.927 -0.639 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.289 1.526 0.548 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.377 1.327 1.510 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.256 0.602 1.402 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.122 -0.781 0.024 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.532 -0.554 -0.880 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.088 -0.747 1.125 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.226 -1.158 0.694 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.409 -0.891 1.888 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.228 -1.864 2.034 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.250 -1.724 0.845 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.007 -1.328 -0.444 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.472 -1.757 -0.412 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.586 -1.651 3.287 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.017 -2.423 3.458 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.008 0.018 0.268 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.746 1.443 2.127 0.00 0.00 -0.328 N ATOM 21 H LIG 1 6.781 1.699 2.281 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.393 1.607 2.888 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.067 0.393 1.309 0.00 0.00 +0.225 C ATOM 24 O LIG 1 9.147 -0.177 1.431 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 -3.026 1.121 -1.673 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.931 2.254 -1.612 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.199 3.626 -1.606 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.315 4.138 -2.538 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.492 2.678 -2.997 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.582 -0.147 -2.192 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -4.643 -0.744 -1.313 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.988 -0.541 -1.534 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -6.967 -1.067 -0.771 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 -6.587 -1.831 0.285 0.00 0.00 +0.234 A ATOM 35 N LIG 1 -5.288 -2.096 0.573 0.00 0.00 -0.232 NA ATOM 36 C LIG 1 -4.354 -1.540 -0.225 0.00 0.00 +0.119 A BRANCH 34 37 ATOM 37 C LIG 1 -7.677 -2.465 1.161 0.00 0.00 +0.452 C ATOM 38 F LIG 1 -8.070 -3.696 0.711 0.00 0.00 -0.163 F ATOM 39 F LIG 1 -7.295 -2.657 2.460 0.00 0.00 -0.163 F ATOM 40 F LIG 1 -8.823 -1.722 1.234 0.00 0.00 -0.163 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11