REMARK Name = BDB019870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.118 -0.456 -0.414 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.047 -0.881 0.382 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.236 -0.349 0.198 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.439 0.626 -0.785 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.621 1.065 -1.594 0.00 0.00 -0.029 A ATOM 6 C LIG 1 1.899 0.518 -1.396 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.272 -1.677 0.800 0.00 0.00 -0.268 N ATOM 8 N LIG 1 5.509 -1.950 -0.496 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 4.383 -1.569 -1.136 0.00 0.00 +0.173 A ATOM 10 C LIG 1 3.442 -1.015 -0.217 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.051 -1.111 1.016 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 4.204 -1.734 -2.622 0.00 0.00 +0.437 C ATOM 13 F LIG 1 4.292 -0.539 -3.273 0.00 0.00 -0.164 F ATOM 14 F LIG 1 2.983 -2.248 -2.937 0.00 0.00 -0.164 F ATOM 15 F LIG 1 5.124 -2.554 -3.197 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 7.561 -1.188 1.588 0.00 0.00 +0.032 C ATOM 17 C LIG 1 6.277 -1.983 1.815 0.00 0.00 +0.101 C ATOM 18 C LIG 1 6.555 -3.484 1.890 0.00 0.00 +0.032 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 19 ATOM 19 C LIG 1 -1.331 -0.821 1.093 0.00 0.00 +0.245 C ATOM 20 N LIG 1 -2.620 -0.672 0.634 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -2.790 -0.245 -0.262 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -1.055 -1.321 2.179 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.768 -0.961 1.472 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 -4.975 -1.399 0.655 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -5.726 -2.507 1.093 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.842 -2.932 0.376 0.00 0.00 +0.159 A ATOM 27 F LIG 1 -7.539 -3.990 0.815 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -7.232 -2.269 -0.778 0.00 0.00 +0.158 A ATOM 29 F LIG 1 -8.307 -2.679 -1.464 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -6.513 -1.169 -1.230 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -5.390 -0.735 -0.516 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -4.021 0.217 2.387 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -4.324 1.607 1.871 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -5.372 0.852 2.642 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 20 23 ENDBRANCH 3 19 BRANCH 5 35 ATOM 35 C LIG 1 0.385 2.129 -2.644 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 N LIG 1 0.186 3.433 -2.058 0.00 0.00 -0.278 N ATOM 37 C LIG 1 -1.008 3.909 -1.626 0.00 0.00 +0.278 C ATOM 38 N LIG 1 -2.186 3.436 -1.777 0.00 0.00 -0.253 NA ATOM 39 H LIG 1 -2.809 4.100 -1.303 0.00 0.00 +0.191 HD ATOM 40 O LIG 1 -0.845 5.056 -0.916 0.00 0.00 -0.464 OA ATOM 41 C LIG 1 0.549 5.410 -0.981 0.00 0.00 +0.251 C ATOM 42 C LIG 1 1.270 4.150 -1.438 0.00 0.00 +0.151 C ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9