REMARK Name = BDB027264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.048 -1.884 0.172 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -2.390 -2.080 -0.995 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -1.381 -1.233 -1.303 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.958 -0.164 -0.510 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -1.648 0.034 0.694 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.697 -0.842 1.031 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.164 -4.771 1.023 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -6.212 -3.483 1.559 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -7.229 -3.125 2.359 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -5.221 -2.538 1.290 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -4.128 -2.853 0.469 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.097 -4.152 -0.077 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.097 -5.100 0.193 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 -7.160 -6.928 0.855 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -7.194 -5.601 1.368 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 0.109 0.683 -0.859 0.00 0.00 -0.326 N ATOM 17 C LIG 1 1.414 -0.027 -0.853 0.00 0.00 +0.136 C ATOM 18 C LIG 1 2.566 0.973 -1.143 0.00 0.00 +0.109 C ATOM 19 C LIG 1 2.320 1.726 -2.474 0.00 0.00 +0.034 C ATOM 20 C LIG 1 0.951 1.421 -3.088 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -0.165 1.515 -2.052 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 3.863 0.122 -1.201 0.00 0.00 +0.235 C ATOM 23 N LIG 1 4.472 0.002 0.034 0.00 0.00 -0.309 N ATOM 24 H LIG 1 4.127 0.691 0.703 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 4.251 -0.438 -2.221 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 5.740 -0.683 0.304 0.00 0.00 +0.026 C ATOM 27 C LIG 1 6.026 -0.572 1.812 0.00 0.00 +0.031 C ATOM 28 C LIG 1 6.892 -0.021 -0.466 0.00 0.00 +0.031 C ATOM 29 C LIG 1 5.649 -2.173 -0.060 0.00 0.00 +0.031 C ENDBRANCH 23 26 ENDBRANCH 18 22 BRANCH 18 30 ATOM 30 N LIG 1 2.682 1.952 -0.009 0.00 0.00 -0.316 NA ATOM 31 H LIG 1 3.171 2.786 -0.333 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 1.729 2.263 0.221 0.00 0.00 +0.119 HD ENDBRANCH 18 30 ENDBRANCH 4 16 BRANCH 5 33 ATOM 33 C LIG 1 -1.277 1.150 1.642 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -1.567 2.473 1.114 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.758 3.570 1.236 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -1.464 4.603 0.639 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -0.843 5.864 0.627 0.00 0.00 +0.147 A ATOM 38 N LIG 1 0.385 5.985 1.182 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.946 4.893 1.745 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.675 4.153 0.152 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 0.456 3.640 1.808 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -2.712 2.876 0.476 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -1.418 6.992 0.059 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -0.738 7.703 -0.170 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.149 6.792 -0.615 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9