REMARK Name = BDB004777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.161 -1.521 -0.609 0.00 0.00 +0.130 A ATOM 2 C LIG 1 0.247 -1.607 -0.553 0.00 0.00 +0.044 A ATOM 3 C LIG 1 0.819 -2.844 -0.899 0.00 0.00 +0.088 A ATOM 4 C LIG 1 2.226 -2.939 -0.862 0.00 0.00 +0.066 A ATOM 5 C LIG 1 3.034 -1.846 -0.483 0.00 0.00 +0.060 A ATOM 6 C LIG 1 2.461 -0.637 -0.129 0.00 0.00 +0.123 A ATOM 7 N LIG 1 0.032 -3.885 -1.248 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.293 -3.701 -1.242 0.00 0.00 +0.223 A ATOM 9 C LIG 1 1.076 -0.526 -0.164 0.00 0.00 +0.059 A ATOM 10 N LIG 1 -1.927 -2.571 -0.938 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.970 -4.191 -1.213 0.00 0.00 +0.244 C ATOM 12 O LIG 1 4.194 -4.246 -1.151 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 2.259 -5.284 -1.608 0.00 0.00 -0.325 N ATOM 14 H LIG 1 2.752 -6.138 -1.825 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 1.244 -5.265 -1.638 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 -1.790 -0.300 -0.286 0.00 0.00 -0.320 N ATOM 17 H LIG 1 -1.394 0.424 -0.882 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.263 -0.267 -0.353 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -3.684 1.196 -0.506 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -3.290 2.171 0.428 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -3.677 3.501 0.266 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.183 4.680 1.417 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.457 3.882 -0.823 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.854 2.927 -1.758 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.469 1.593 -1.601 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 -3.900 -0.920 0.915 0.00 0.00 +0.107 C BRANCH 26 28 ATOM 27 C LIG 1 -5.909 -1.631 2.050 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.367 -1.066 0.822 0.00 0.00 -0.317 NA ATOM 29 H LIG 1 -5.586 -1.688 0.043 0.00 0.00 +0.122 HD ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 6 30 ATOM 30 O LIG 1 3.120 0.491 0.262 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 4.545 0.425 0.346 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 C LIG 1 5.068 1.771 0.787 0.00 0.00 -0.010 A ATOM 33 C LIG 1 4.760 2.928 0.056 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.257 4.171 0.450 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.071 4.271 1.576 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.388 3.129 2.309 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.891 1.884 1.916 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 9