REMARK Name = BDB005489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.799 0.725 0.368 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.745 0.197 -0.399 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.385 0.776 0.092 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.848 0.801 -0.141 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.235 1.907 0.805 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.119 2.402 1.539 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.080 3.283 2.383 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.011 1.664 1.038 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.350 1.653 1.211 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.543 2.390 0.934 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.566 2.167 -0.183 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.228 1.696 -1.269 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.883 2.554 0.079 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.897 2.352 -0.946 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.235 3.245 1.223 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.330 3.523 2.165 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.768 4.389 3.586 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.971 3.071 2.016 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.525 -0.515 0.219 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.376 -1.103 1.488 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.014 -2.304 1.792 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.842 -2.831 3.013 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.814 -2.948 0.854 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.976 -2.376 -0.411 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.337 -1.171 -0.723 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.463 -4.179 1.178 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -5.004 -5.181 1.405 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.770 -0.855 0.331 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.215 0.403 0.230 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.143 1.398 0.033 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.468 1.183 -0.117 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.913 -0.082 -0.040 0.00 0.00 +0.220 A ATOM 33 N LIG 1 5.086 -1.116 0.178 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.279 -0.327 -0.168 0.00 0.00 -0.306 N ATOM 35 C LIG 1 8.035 0.746 -0.794 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.624 -1.686 -0.546 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.599 -3.122 0.914 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.917 -1.915 0.584 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.877 -0.671 -1.566 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.292 -2.064 -1.343 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.314 -0.030 -2.836 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7