REMARK Name = BDB035464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.220 -1.531 1.006 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.222 -0.272 0.587 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.353 0.612 -0.023 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.605 -0.126 1.059 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.474 0.934 0.871 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.756 0.837 1.427 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.114 -0.326 2.155 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.217 -1.395 2.338 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.952 -1.268 1.771 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.797 -2.216 1.793 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.694 -2.008 -0.401 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -2.396 -1.508 -0.147 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.495 -2.104 0.750 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.897 -3.281 1.387 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.167 -3.812 1.166 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.051 -3.176 0.296 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.713 -1.281 -1.402 0.00 0.00 +0.084 C ATOM 18 C LIG 1 -4.163 -0.499 -2.639 0.00 0.00 +0.129 C ATOM 19 N LIG 1 -5.054 -1.246 -3.560 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 -5.408 -2.194 -2.474 0.00 0.00 +0.129 C BRANCH 17 23 ATOM 21 C LIG 1 -4.237 1.306 0.508 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -5.499 0.683 0.211 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.750 -0.409 -0.577 0.00 0.00 +0.146 A ATOM 24 N LIG 1 -7.045 -0.646 -0.571 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -7.650 0.305 0.211 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -6.710 1.090 0.681 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 S LIG 1 -6.055 -0.620 -4.745 0.00 0.00 +0.029 S ATOM 28 O LIG 1 -5.321 0.433 -5.415 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 -6.613 -1.734 -5.483 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 -7.367 0.140 -3.811 0.00 0.00 +0.215 C ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.602 -2.631 3.106 0.00 0.00 +0.418 C ATOM 32 F LIG 1 3.583 -3.746 2.325 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.842 -2.575 3.660 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.742 -2.884 4.130 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.758 1.960 1.252 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.914 1.497 0.483 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.572 1.052 -0.369 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.891 2.572 0.240 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.913 2.034 -0.806 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.753 3.373 -1.556 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.374 3.521 -0.878 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.510 3.174 1.489 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8