REMARK Name = BDB021456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.154 -1.305 3.289 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.220 -0.387 2.465 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.446 0.214 2.213 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.649 1.227 1.188 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -1.062 0.779 -0.134 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.271 1.239 -0.267 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.209 0.763 0.602 0.00 0.00 +0.133 A ATOM 8 C LIG 1 2.506 1.098 0.164 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.658 0.721 0.868 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.501 -0.005 2.044 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.220 -0.334 2.494 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.049 0.045 1.793 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.594 -0.105 3.079 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.244 -1.492 2.858 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.478 -2.538 3.476 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.534 -2.261 3.447 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.497 -1.875 1.385 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.251 -0.895 0.580 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.239 -1.308 -0.839 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.057 -0.401 -1.732 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.096 0.382 -1.200 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.863 1.191 -2.048 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.617 1.204 -3.420 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.601 0.415 -3.954 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.338 0.399 0.288 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -4.826 -0.387 -3.115 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.649 -0.762 1.022 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 5.033 1.097 0.355 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 N LIG 1 5.326 0.495 -0.945 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 6.518 1.042 -1.620 0.00 0.00 +0.082 C ATOM 31 C LIG 1 6.644 0.055 -2.778 0.00 0.00 +0.022 C ATOM 32 C LIG 1 6.244 -1.291 -2.185 0.00 0.00 +0.017 C ATOM 33 C LIG 1 5.484 -0.958 -0.906 0.00 0.00 +0.085 C BRANCH 30 34 ATOM 34 C LIG 1 7.828 1.109 -0.801 0.00 0.00 +0.174 C BRANCH 34 35 ATOM 35 O LIG 1 7.792 2.186 0.132 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 8.652 2.198 0.586 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9