REMARK Name = BDB031804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 0.662 0.045 0.00 0.00 +0.154 A ATOM 2 C LIG 1 -0.638 0.595 -0.785 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.171 1.640 -0.362 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.422 1.919 -0.924 0.00 0.00 +0.031 A ATOM 5 C LIG 1 1.904 1.081 -1.948 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.079 0.037 -2.399 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.527 2.240 0.647 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.251 3.044 1.197 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.181 -0.221 -1.836 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.700 1.661 0.926 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.271 1.318 -2.553 0.00 0.00 +0.040 C ATOM 12 C LIG 1 4.544 1.204 -1.738 0.00 0.00 +0.081 C ATOM 13 C LIG 1 4.619 0.877 -0.272 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.668 1.629 0.280 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.019 1.578 1.611 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.268 0.734 2.431 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.202 -0.030 1.915 0.00 0.00 +0.120 A ATOM 18 N LIG 1 6.268 2.397 -0.720 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.051 3.018 -0.593 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.890 0.027 0.552 0.00 0.00 +0.052 A ATOM 21 C LIG 1 5.664 2.197 -1.949 0.00 0.00 +0.228 C ATOM 22 O LIG 1 5.958 2.712 -3.014 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.226 0.160 -2.768 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 3.551 -0.795 2.846 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 2.314 -1.372 2.441 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.818 -0.223 -0.089 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -2.784 -0.898 -0.843 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.913 -1.353 0.255 0.00 0.00 +0.178 A ATOM 29 C LIG 1 -4.109 -0.236 0.498 0.00 0.00 +0.170 A ATOM 30 N LIG 1 -4.527 0.773 1.286 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 -5.744 0.678 1.844 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -6.203 1.819 2.696 0.00 0.00 +0.088 C ATOM 33 N LIG 1 -6.592 -0.347 1.658 0.00 0.00 -0.237 NA ATOM 34 C LIG 1 -6.150 -1.344 0.866 0.00 0.00 +0.162 A BRANCH 28 35 ATOM 35 O LIG 1 -4.411 -2.326 -0.568 0.00 0.00 -0.487 OA BRANCH 35 37 ATOM 36 C LIG 1 -4.453 -4.449 -1.648 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -5.216 -3.491 -0.751 0.00 0.00 +0.226 C ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6