REMARK Name = BDB041934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.700 0.045 -0.423 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.057 -0.654 -0.665 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.231 0.047 0.085 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.085 -0.605 0.692 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.305 1.456 -0.021 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.135 2.118 -0.418 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.920 3.461 -0.721 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.594 3.764 -0.632 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.982 2.580 -0.593 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.892 1.514 -0.517 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.108 -0.611 2.102 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.385 -0.459 0.908 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.000 -0.194 0.909 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.657 -0.121 2.150 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.957 -0.307 3.342 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.414 -0.551 3.320 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.598 -0.859 2.119 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.534 1.123 1.006 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.345 -0.239 1.045 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.129 -0.779 0.690 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.872 1.907 1.679 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.965 2.901 0.231 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.647 1.599 0.101 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.299 0.625 -0.886 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.185 1.313 -1.951 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 5.907 -0.509 -0.140 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.203 -0.172 0.498 0.00 0.00 +0.097 C ATOM 28 C LIG 1 7.863 -1.167 -0.404 0.00 0.00 +0.043 C ATOM 29 C LIG 1 8.998 -0.747 -1.276 0.00 0.00 +0.171 C ATOM 30 O LIG 1 9.837 -1.797 -0.712 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 8.754 -2.219 0.168 0.00 0.00 +0.171 C ATOM 32 C LIG 1 6.541 -1.536 -0.999 0.00 0.00 +0.097 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.815 4.441 -1.229 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.501 5.799 -1.073 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.359 6.779 -1.574 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.518 6.409 -2.253 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.815 5.059 -2.449 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.963 4.073 -1.945 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.006 -2.084 -0.365 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -2.776 -2.366 0.586 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.796 -2.993 -1.054 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -4.377 -2.712 -2.099 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -3.905 -4.346 -0.389 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -4.685 -5.279 -0.967 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -4.775 -6.473 -0.329 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -4.074 -6.730 0.844 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -3.303 -5.704 1.344 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -3.198 -4.504 0.755 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -5.600 -7.593 -0.948 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -6.625 -7.168 -1.735 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.172 -8.402 -0.005 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -4.841 -8.422 -1.720 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.401 2.115 0.698 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -5.123 2.248 2.191 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11