REMARK Name = BDB005496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.034 -0.263 -0.769 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.161 -0.002 0.299 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.090 -0.211 -0.196 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.502 -0.241 0.240 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.147 -0.677 -1.033 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.216 -0.900 -2.083 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.407 -1.372 -3.192 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.062 -0.570 -1.500 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.361 -0.573 -1.873 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.515 -0.852 -1.181 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.183 -0.402 -2.475 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.595 0.333 -3.267 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.518 -0.787 -2.641 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.193 -0.427 -3.877 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.261 -1.324 -1.604 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.708 -1.570 -0.411 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.637 -2.210 0.888 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.301 -1.339 -0.204 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.046 1.094 0.713 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.605 1.209 1.996 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.123 2.428 2.433 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.639 2.495 3.669 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.103 3.548 1.607 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -3.740 5.051 2.148 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -2.562 3.451 0.327 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.039 2.232 -0.118 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.193 0.009 -0.734 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.647 -0.903 0.086 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.302 -0.992 0.054 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.489 -0.187 -0.726 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.171 0.691 -1.540 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.514 0.824 -1.551 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.257 -0.776 0.025 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.560 0.178 -0.762 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.683 -1.921 0.875 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.591 -2.838 1.478 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.546 0.427 1.641 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.929 -0.434 2.742 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.293 1.916 1.866 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6