REMARK Name = BDB064162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.599 2.374 -0.953 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.816 1.700 -0.482 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.843 0.340 -0.266 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.807 -0.326 -0.381 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.965 2.597 -0.564 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.368 3.983 -0.803 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.103 3.666 -1.597 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.006 1.521 0.676 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.679 0.624 0.319 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.346 2.644 0.236 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.481 3.752 0.750 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.890 1.520 1.825 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.183 0.943 3.053 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 5.564 -0.562 0.762 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.350 -1.254 0.844 0.00 0.00 +0.132 A ATOM 16 F LIG 1 4.295 -2.568 0.574 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.165 -0.605 1.197 0.00 0.00 +0.044 A ATOM 18 C LIG 1 3.165 0.772 1.482 0.00 0.00 -0.025 A ATOM 19 C LIG 1 4.381 1.470 1.398 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.566 0.812 1.044 0.00 0.00 +0.012 A BRANCH 14 23 ATOM 21 C LIG 1 6.211 -2.142 -1.986 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.102 -1.926 -0.813 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.796 -1.241 0.356 0.00 0.00 +0.044 A ATOM 24 S LIG 1 8.155 -1.272 1.412 0.00 0.00 -0.075 S ATOM 25 C LIG 1 9.025 -2.173 0.244 0.00 0.00 +0.156 A ATOM 26 N LIG 1 8.385 -2.454 -0.868 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -3.237 4.819 -1.545 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.749 5.637 -1.746 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.181 -0.321 0.159 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -3.245 -0.666 1.681 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -2.188 -1.701 2.111 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.641 -1.248 2.006 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.061 0.603 2.539 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.328 -1.510 -0.682 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -2.612 -2.226 -0.616 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.008 -1.458 -1.877 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -4.676 -0.496 -2.244 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.868 -2.692 -2.714 0.00 0.00 +0.187 C ATOM 39 C LIG 1 -5.080 -3.285 -3.388 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -4.008 -2.632 -4.213 0.00 0.00 +0.053 C ATOM 41 F LIG 1 -2.949 -3.635 -2.250 0.00 0.00 -0.232 F ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 9