REMARK Name = BDB030699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.896 0.978 0.239 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.973 1.841 -0.072 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.693 3.161 -0.445 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.372 3.613 -0.524 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.309 2.750 -0.220 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.576 1.429 0.163 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.293 1.337 0.032 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.065 1.423 -1.230 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.558 1.122 -0.969 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.214 2.033 -0.005 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.084 3.000 -0.671 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.226 2.728 0.850 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.013 1.849 1.229 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.025 3.226 -0.304 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.307 4.484 -0.714 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.623 4.642 -0.718 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.204 3.476 -0.287 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.199 2.565 -0.019 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.652 3.317 -0.175 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.074 2.124 0.382 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.404 1.410 0.628 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.442 4.175 -0.557 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.473 1.767 0.474 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.016 1.155 -0.818 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 6.251 -0.089 -1.296 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 6.143 -1.155 -0.288 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 5.233 -2.238 -0.730 0.00 0.00 +0.112 C ATOM 28 C LIG 1 5.966 -3.467 -1.292 0.00 0.00 +0.175 C ATOM 29 O LIG 1 6.864 -4.070 -0.350 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 7.364 -3.142 0.623 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.468 -1.712 0.073 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -1.440 -1.380 0.966 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -2.257 -0.335 0.608 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.268 -0.460 0.617 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -0.221 -1.361 1.086 0.00 0.00 -0.270 OA BRANCH 32 38 ATOM 36 C LIG 1 -3.413 -2.720 -0.951 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -3.078 -3.252 0.412 0.00 0.00 -0.034 A ATOM 38 C LIG 1 -2.159 -2.636 1.271 0.00 0.00 +0.058 A ATOM 39 C LIG 1 -1.883 -3.244 2.488 0.00 0.00 +0.126 A ATOM 40 N LIG 1 -2.487 -4.376 2.923 0.00 0.00 -0.240 NA ATOM 41 C LIG 1 -3.395 -4.945 2.118 0.00 0.00 +0.116 A ATOM 42 C LIG 1 -3.712 -4.420 0.866 0.00 0.00 +0.047 A BRANCH 41 43 ATOM 43 N LIG 1 -4.015 -6.115 2.562 0.00 0.00 -0.343 N ATOM 44 H LIG 1 -3.792 -6.881 1.935 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -5.022 -5.993 2.573 0.00 0.00 +0.144 HD ENDBRANCH 41 43 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 10