REMARK Name = BDB027242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.210 0.865 0.436 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.006 0.388 -0.616 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.128 1.138 -1.019 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.435 2.344 -0.392 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.672 2.819 0.620 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.600 2.084 1.001 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.598 3.179 -0.763 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.114 3.206 -2.071 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.212 4.005 -2.389 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -5.676 4.005 -3.647 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.817 4.794 -1.422 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.871 5.559 -1.735 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.330 4.798 -0.124 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.229 3.999 0.199 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.479 0.161 0.914 0.00 0.00 +0.034 C ATOM 16 C LIG 1 2.161 0.682 0.225 0.00 0.00 +0.127 C ATOM 17 N LIG 1 0.926 0.140 0.855 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.035 -0.016 2.313 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.049 -1.119 2.618 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.194 -1.192 1.598 0.00 0.00 +0.025 C BRANCH 15 21 ATOM 21 N LIG 1 3.912 1.120 1.956 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 4.207 1.997 1.525 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.721 0.763 2.463 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.576 0.037 -0.173 0.00 0.00 +0.051 C BRANCH 24 25 ATOM 25 C LIG 1 5.926 -0.513 0.283 0.00 0.00 +0.161 C BRANCH 25 27 ATOM 26 C LIG 1 8.089 -1.013 -0.516 0.00 0.00 +0.193 C ATOM 27 O LIG 1 6.804 -0.501 -0.844 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 28 ATOM 28 C LIG 1 -0.732 -0.934 -1.288 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -1.500 -2.002 -0.682 0.00 0.00 -0.310 N ATOM 30 C LIG 1 -2.724 -2.453 -1.092 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -3.016 -3.505 -0.238 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -4.244 -4.157 -0.441 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.058 -3.712 -1.425 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -4.638 -2.678 -2.185 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.999 -3.695 0.677 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 -3.485 -1.983 -2.096 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -1.103 -2.778 0.374 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 -4.675 -5.227 0.335 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -4.208 -5.280 1.233 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -5.681 -5.324 0.320 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9