REMARK Name = BDB023071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.374 -1.669 0.218 0.00 0.00 +0.252 C ATOM 2 C LIG 1 -0.696 -1.898 1.698 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.848 -0.940 1.931 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.574 -1.001 0.591 0.00 0.00 +0.185 C ATOM 5 O LIG 1 -1.534 -1.057 -0.402 0.00 0.00 -0.345 OA ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 5.154 0.697 -0.067 0.00 0.00 -0.064 NA ATOM 7 C LIG 1 4.368 -0.319 0.116 0.00 0.00 +0.204 A ATOM 8 C LIG 1 2.927 -0.123 -0.016 0.00 0.00 +0.068 A ATOM 9 C LIG 1 2.094 0.993 -0.329 0.00 0.00 -0.015 A ATOM 10 C LIG 1 0.785 0.530 -0.285 0.00 0.00 +0.094 A ATOM 11 N LIG 1 0.791 -0.811 0.034 0.00 0.00 -0.304 N ATOM 12 C LIG 1 2.091 -1.194 0.195 0.00 0.00 +0.126 A ATOM 13 N LIG 1 2.566 -2.410 0.520 0.00 0.00 -0.332 N ATOM 14 H LIG 1 1.995 -3.235 0.673 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 3.935 -2.526 0.618 0.00 0.00 +0.200 A ATOM 16 N LIG 1 4.815 -1.592 0.442 0.00 0.00 -0.215 NA BRANCH 6 18 ATOM 17 C LIG 1 7.311 1.479 -0.116 0.00 0.00 +0.313 C ATOM 18 O LIG 1 6.502 0.333 0.105 0.00 0.00 -0.395 OA ENDBRANCH 6 18 BRANCH 9 19 ATOM 19 C LIG 1 2.530 2.385 -0.650 0.00 0.00 +0.065 C BRANCH 19 20 ATOM 20 C LIG 1 2.844 3.210 0.595 0.00 0.00 +0.160 C BRANCH 20 21 ATOM 21 O LIG 1 3.311 4.505 0.225 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 4.177 4.377 -0.202 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 1 11 BRANCH 2 23 ATOM 23 O LIG 1 -1.130 -3.251 1.918 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -1.731 -3.198 2.692 0.00 0.00 +0.210 HD ENDBRANCH 2 23 BRANCH 3 25 ATOM 25 O LIG 1 -2.650 -1.361 3.029 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -3.445 -0.785 3.013 0.00 0.00 +0.210 HD ENDBRANCH 3 25 BRANCH 4 27 ATOM 27 C LIG 1 -3.497 0.210 0.376 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 -4.380 0.052 -0.847 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -5.537 -0.746 -0.811 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -6.338 -0.900 -1.950 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -7.745 -1.893 -1.812 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.985 -0.259 -3.141 0.00 0.00 +0.059 A ATOM 33 CL LIG 1 -6.923 -0.401 -4.584 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.832 0.528 -3.188 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -4.034 0.681 -2.051 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 O LIG 1 -4.315 0.410 1.537 0.00 0.00 -0.385 OA ATOM 37 H LIG 1 -5.009 1.048 1.284 0.00 0.00 +0.210 HD ENDBRANCH 27 36 ENDBRANCH 4 27 TORSDOF 10