REMARK Name = BDB026191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.619 0.629 -0.332 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.240 -0.710 -0.600 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.110 -1.061 -0.689 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.110 -0.088 -0.528 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.724 1.232 -0.269 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.636 2.207 -0.128 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.380 1.591 -0.168 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.369 1.516 2.742 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.936 1.371 1.280 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.463 2.454 0.394 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.112 3.797 0.860 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.003 2.178 -1.002 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.508 3.205 -2.022 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.461 1.995 -1.135 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.004 0.921 -0.223 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.394 1.175 1.187 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.520 -0.444 -0.610 0.00 0.00 +0.083 A ATOM 18 N LIG 1 4.465 0.164 0.195 0.00 0.00 -0.225 NA ATOM 19 C LIG 1 5.676 -0.295 -0.037 0.00 0.00 +0.161 A ATOM 20 S LIG 1 5.719 -1.524 -1.261 0.00 0.00 -0.060 S ATOM 21 C LIG 1 4.027 -1.395 -1.469 0.00 0.00 +0.077 A BRANCH 19 22 ATOM 22 N LIG 1 6.779 0.150 0.626 0.00 0.00 -0.305 N ATOM 23 C LIG 1 6.668 1.338 1.481 0.00 0.00 +0.135 C ATOM 24 C LIG 1 7.890 2.247 1.277 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.147 1.612 1.560 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.118 0.189 1.384 0.00 0.00 +0.179 C ATOM 27 C LIG 1 8.139 -0.282 0.296 0.00 0.00 +0.135 C ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.308 -1.618 -0.763 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.211 -1.159 -0.647 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.249 -2.945 -1.102 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.249 -3.606 -1.353 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.598 -3.570 -1.222 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.520 -3.755 -0.105 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.710 -4.350 -0.327 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.085 -4.812 -1.687 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.169 -5.340 -1.899 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.145 -4.609 -2.664 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.391 -4.943 -3.590 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.928 -4.012 -2.446 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.104 -3.316 1.264 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.091 -1.962 1.363 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.955 -3.756 2.228 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.872 -3.760 1.605 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6