REMARK Name = BDB034791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.584 -0.891 -0.998 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -2.269 -0.913 -0.511 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.941 0.373 -0.062 0.00 0.00 +0.088 A ATOM 4 C LIG 1 -0.696 0.603 0.497 0.00 0.00 +0.068 A ATOM 5 C LIG 1 0.204 -0.473 0.577 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -0.110 -1.758 0.087 0.00 0.00 +0.036 A ATOM 7 CL LIG 1 -0.172 2.118 1.122 0.00 0.00 -0.081 Cl ATOM 8 N LIG 1 -3.070 1.190 -0.290 0.00 0.00 -0.291 N ATOM 9 C LIG 1 -1.390 -1.981 -0.440 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -4.110 0.404 -0.834 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -5.247 0.765 -1.093 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 0.789 -2.842 0.183 0.00 0.00 -0.298 N ATOM 13 H LIG 1 0.454 -3.687 -0.271 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 2.211 -2.823 0.165 0.00 0.00 +0.147 A ATOM 15 C LIG 1 2.905 -3.995 0.427 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 2.135 -5.503 0.725 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 4.274 -3.897 0.422 0.00 0.00 +0.137 A ATOM 18 N LIG 1 4.938 -2.751 0.180 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 4.210 -1.651 -0.065 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.866 -1.668 -0.074 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 4.858 -0.471 -0.322 0.00 0.00 -0.294 N ATOM 22 C LIG 1 6.314 -0.421 -0.317 0.00 0.00 +0.142 C ATOM 23 C LIG 1 6.847 0.840 -1.045 0.00 0.00 +0.080 C ATOM 24 C LIG 1 6.655 0.734 -2.566 0.00 0.00 +0.043 C ATOM 25 C LIG 1 8.350 0.978 -0.760 0.00 0.00 +0.043 C ATOM 26 O LIG 1 6.255 2.076 -0.608 0.00 0.00 -0.365 OA ATOM 27 C LIG 1 4.942 2.003 -0.025 0.00 0.00 +0.080 C ATOM 28 C LIG 1 4.215 3.278 -0.480 0.00 0.00 +0.043 C ATOM 29 C LIG 1 5.098 2.060 1.503 0.00 0.00 +0.043 C ATOM 30 C LIG 1 4.107 0.771 -0.460 0.00 0.00 +0.142 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 31 ATOM 31 C LIG 1 -4.342 -2.027 -1.465 0.00 0.00 +0.130 C BRANCH 31 32 ATOM 32 C LIG 1 -5.007 -2.777 -0.309 0.00 0.00 +0.056 C BRANCH 32 34 ATOM 33 C LIG 1 -6.958 -3.707 -1.660 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -5.800 -4.032 -0.716 0.00 0.00 +0.062 C ATOM 35 C LIG 1 -4.906 -5.114 -1.325 0.00 0.00 +0.041 C BRANCH 34 36 ATOM 36 O LIG 1 -6.385 -4.579 0.474 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.671 -4.789 1.100 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 8 38 ATOM 38 C LIG 1 -3.247 2.579 0.063 0.00 0.00 +0.130 C BRANCH 38 39 ATOM 39 C LIG 1 -3.751 2.737 1.501 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 -4.010 4.196 1.919 0.00 0.00 +0.062 C ATOM 41 C LIG 1 -4.650 4.235 3.311 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -2.731 5.035 1.920 0.00 0.00 +0.041 C BRANCH 40 43 ATOM 43 O LIG 1 -4.918 4.803 1.000 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -5.742 4.284 0.998 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 11