REMARK Name = BDB011012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.031 0.130 -1.786 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.810 -1.024 -2.544 0.00 0.00 +0.130 A ATOM 3 F LIG 1 4.809 -1.556 -3.263 0.00 0.00 -0.205 F ATOM 4 C LIG 1 2.560 -1.637 -2.585 0.00 0.00 +0.067 A ATOM 5 C LIG 1 1.494 -1.105 -1.860 0.00 0.00 +0.081 A ATOM 6 C LIG 1 1.698 0.044 -1.100 0.00 0.00 +0.066 A ATOM 7 C LIG 1 0.552 0.598 -0.344 0.00 0.00 +0.267 A ATOM 8 N LIG 1 -0.657 -0.103 -0.451 0.00 0.00 -0.251 N ATOM 9 C LIG 1 -0.713 -1.242 -1.223 0.00 0.00 +0.209 A ATOM 10 O LIG 1 0.756 1.641 0.273 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 0.256 -1.751 -1.910 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 2.956 0.665 -1.061 0.00 0.00 +0.023 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -1.810 0.362 0.271 0.00 0.00 +0.145 A ATOM 14 N LIG 1 -1.618 1.198 1.307 0.00 0.00 -0.195 NA ATOM 15 C LIG 1 -2.677 1.656 1.993 0.00 0.00 +0.219 A ATOM 16 C LIG 1 -3.977 1.288 1.713 0.00 0.00 +0.072 A ATOM 17 C LIG 1 -4.245 0.409 0.651 0.00 0.00 -0.025 A ATOM 18 C LIG 1 -3.112 -0.034 -0.069 0.00 0.00 +0.051 A BRANCH 17 19 ATOM 19 C LIG 1 -5.763 -0.015 0.296 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -6.630 1.108 -0.392 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -6.269 0.471 -1.755 0.00 0.00 -0.012 C ATOM 22 C LIG 1 -7.349 0.486 -2.817 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.069 -0.860 -0.992 0.00 0.00 +0.022 C BRANCH 19 24 ATOM 24 C LIG 1 -6.463 -0.629 1.575 0.00 0.00 +0.144 A ATOM 25 N LIG 1 -6.196 -1.828 2.178 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.225 -2.812 1.792 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.033 -1.903 3.248 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -7.769 -0.818 3.307 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.404 -0.011 2.256 0.00 0.00 -0.134 NA ENDBRANCH 19 24 ENDBRANCH 17 19 BRANCH 15 30 ATOM 30 O LIG 1 -2.483 2.527 3.038 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.128 2.949 3.135 0.00 0.00 +0.445 C ATOM 32 F LIG 1 -1.076 3.828 4.175 0.00 0.00 -0.204 F ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 8 13 BRANCH 1 33 ATOM 33 C LIG 1 5.400 0.766 -1.734 0.00 0.00 +0.122 C BRANCH 33 37 ATOM 34 C LIG 1 6.522 -0.004 3.056 0.00 0.00 +0.009 C ATOM 35 C LIG 1 7.043 0.286 1.650 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.883 0.338 0.631 0.00 0.00 +0.088 C ATOM 37 N LIG 1 6.296 0.119 -0.767 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 7.692 0.490 -0.993 0.00 0.00 +0.085 C ATOM 39 C LIG 1 8.622 -0.419 -0.180 0.00 0.00 +0.016 C ATOM 40 C LIG 1 8.089 -0.740 1.218 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 7