REMARK Name = BDB005935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.103 -0.239 -1.228 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.119 -0.644 -0.716 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.873 -1.945 -0.277 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.871 -2.683 0.358 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.099 -2.062 0.526 0.00 0.00 +0.065 A ATOM 6 N LIG 1 3.345 -0.804 0.085 0.00 0.00 -0.247 NA ATOM 7 N LIG 1 -0.401 -2.342 -0.567 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.388 -0.077 -0.557 0.00 0.00 +0.098 A ATOM 9 C LIG 1 -0.978 -1.306 -1.124 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.239 -2.773 1.232 0.00 0.00 +0.126 C ATOM 11 N LIG 1 4.461 -4.116 0.715 0.00 0.00 -0.303 N ATOM 12 H LIG 1 4.418 -4.258 -0.287 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 5.296 -4.993 1.347 0.00 0.00 +0.237 C ATOM 14 O LIG 1 5.777 -5.962 0.776 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 5.577 -4.726 2.779 0.00 0.00 +0.063 C ATOM 16 C LIG 1 4.983 -3.720 3.437 0.00 0.00 -0.020 C ATOM 17 C LIG 1 4.034 -2.774 2.758 0.00 0.00 +0.056 C ENDBRANCH 5 10 BRANCH 8 18 ATOM 18 C LIG 1 2.818 1.227 -1.026 0.00 0.00 +0.022 A ATOM 19 C LIG 1 3.067 2.279 -0.136 0.00 0.00 +0.033 A ATOM 20 C LIG 1 3.500 3.509 -0.621 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 3.788 4.817 0.452 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 3.678 3.655 -1.988 0.00 0.00 +0.130 A ATOM 23 N LIG 1 3.464 2.663 -2.884 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 3.062 1.471 -2.378 0.00 0.00 +0.120 A ENDBRANCH 8 18 BRANCH 9 25 ATOM 25 N LIG 1 -2.251 -1.244 -1.615 0.00 0.00 -0.289 N ATOM 26 C LIG 1 -3.343 -1.755 -0.711 0.00 0.00 +0.132 C ATOM 27 C LIG 1 -3.608 -3.256 -0.983 0.00 0.00 +0.187 C ATOM 28 O LIG 1 -4.103 -3.501 -2.318 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -3.718 -2.484 -3.255 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -2.334 -1.888 -2.967 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 -3.200 -1.369 0.758 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -3.753 -0.161 1.216 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.646 0.219 2.556 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.983 -0.604 3.462 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.428 -1.805 3.028 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.537 -2.186 1.688 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 -0.457 1.047 -1.803 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -2.068 5.388 1.239 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.436 4.812 -0.028 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.517 4.183 -0.924 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.938 3.082 -1.805 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.415 1.906 -0.956 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -0.795 2.382 0.375 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -0.303 3.824 0.305 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6