REMARK Name = BDB047404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 -1.329 -0.900 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.513 -1.529 0.424 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.813 -1.841 0.749 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.795 -1.962 -0.243 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.395 -1.759 -1.572 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.066 -1.448 -1.899 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.164 -2.262 0.102 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.248 -1.770 -0.792 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.678 -2.115 -0.317 0.00 0.00 +0.106 C ATOM 10 N LIG 1 5.765 -3.458 0.248 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 5.417 -4.144 -0.425 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.900 -3.498 1.435 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.431 -3.188 1.129 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.571 -3.747 1.815 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.195 -0.248 -1.122 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 3.583 0.593 -0.143 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 4.296 0.784 1.074 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 5.502 1.671 0.899 0.00 0.00 -0.019 A ATOM 19 C LIG 1 6.716 1.361 1.518 0.00 0.00 +0.025 A ATOM 20 C LIG 1 7.791 2.219 1.338 0.00 0.00 +0.111 A ATOM 21 N LIG 1 7.737 3.348 0.601 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 6.551 3.641 0.028 0.00 0.00 +0.111 A ATOM 23 C LIG 1 5.421 2.848 0.149 0.00 0.00 +0.025 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 -2.216 -1.034 -1.079 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.655 -0.771 -2.411 0.00 0.00 +0.231 C BRANCH 25 26 ATOM 26 C LIG 1 -4.144 -0.428 -2.388 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 -4.425 1.026 -1.998 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 -3.776 1.447 -0.804 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.373 0.943 0.396 0.00 0.00 +0.198 C BRANCH 29 31 ATOM 30 C LIG 1 -6.797 1.111 1.174 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -5.599 1.738 0.785 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.524 3.143 0.795 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.622 3.915 1.167 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.808 3.292 1.540 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -7.896 1.897 1.544 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 -7.972 -0.924 1.594 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -6.796 -0.259 1.153 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13