REMARK Name = BDB064167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.381 -2.481 -0.176 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.843 -2.374 -0.074 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.588 -1.296 0.344 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.819 -1.296 0.243 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -3.480 -3.613 -0.478 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.408 -4.666 -0.212 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.115 -3.946 -0.566 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.428 -1.092 -1.226 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.644 -0.476 -2.001 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.843 -1.582 -1.308 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.498 -1.345 -2.325 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 12 C LIG 1 4.711 1.549 -0.223 0.00 0.00 +0.026 A ATOM 13 C LIG 1 3.495 2.048 -0.729 0.00 0.00 +0.132 A ATOM 14 F LIG 1 3.434 3.291 -1.231 0.00 0.00 -0.205 F ATOM 15 C LIG 1 2.325 1.288 -0.716 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.382 -0.001 -0.209 0.00 0.00 -0.021 A ATOM 17 C LIG 1 1.264 -0.994 -0.048 0.00 0.00 +0.104 C ATOM 18 C LIG 1 2.058 -2.290 0.212 0.00 0.00 +0.032 C ATOM 19 C LIG 1 3.384 -1.879 0.868 0.00 0.00 +0.037 C ATOM 20 C LIG 1 3.580 -0.508 0.305 0.00 0.00 -0.042 A ATOM 21 C LIG 1 4.744 0.249 0.308 0.00 0.00 +0.016 A BRANCH 12 24 ATOM 22 C LIG 1 6.221 2.871 -2.764 0.00 0.00 +0.067 C ATOM 23 C LIG 1 6.587 2.955 -1.325 0.00 0.00 +0.053 A ATOM 24 C LIG 1 5.922 2.370 -0.254 0.00 0.00 +0.044 A ATOM 25 S LIG 1 6.736 2.764 1.210 0.00 0.00 -0.075 S ATOM 26 C LIG 1 7.886 3.661 0.317 0.00 0.00 +0.156 A ATOM 27 N LIG 1 7.719 3.684 -0.985 0.00 0.00 -0.252 NA ENDBRANCH 12 24 ENDBRANCH 8 17 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -2.356 -5.015 1.173 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -3.235 -5.350 1.424 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -2.852 -0.066 0.934 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -3.098 0.134 2.462 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -2.235 1.314 2.961 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -2.663 -1.127 3.236 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.569 0.438 2.803 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.289 1.078 0.140 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -4.282 1.143 -0.072 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.428 1.757 -0.689 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -1.207 1.639 -0.655 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.107 2.661 -1.668 0.00 0.00 +0.187 C ATOM 40 C LIG 1 -2.377 3.836 -2.268 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -2.693 2.639 -3.118 0.00 0.00 +0.053 C ATOM 42 F LIG 1 -4.473 2.866 -1.461 0.00 0.00 -0.232 F ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 8